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MICROSOURCE-ZINC03983925

 MMsINC code: MMs02189608
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)=192.387 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: 0.0696485  Sterimol/B1: 2.99631  Sterimol/B2: 4.23815  Sterimol/B3: 4.66129
  Sterimol/B4: 9.93378  Sterimol/L: 18.8742 
 
 Surface and Volume Properties
  Accessible surface: 751.06  Positive charged surface: 590.007  Negative charged surface: 161.053  Volume: 434.125
  Hydrophobic surface: 513.404  Hydrophilic surface: 237.656
 
 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


MMs02189609
MICROSOURCE-ZINC03983925