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ACROSORGANICS-ZINC03861788

 MMsINC code: MMs00016121
Type: Neutral
Formula: C22H29N7O5
SMILES:   O1C(CO)C(NC(=O)C(N)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.518 g/mol  logS: -3.11543  SlogP: -0.69823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335699  Sterimol/B1: 3.20351  Sterimol/B2: 3.32332  Sterimol/B3: 4.15797
  Sterimol/B4: 9.74728  Sterimol/L: 21.3151 
 
 Surface and Volume Properties
  Accessible surface: 766.427  Positive charged surface: 606.514  Negative charged surface: 159.913  Volume: 435.75
  Hydrophobic surface: 526.238  Hydrophilic surface: 240.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00016122
ACROSORGANICS-ZINC03861788