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NCID-ZINC05103349

 MMsINC code: MMs02439775
Type: Neutral
Formula: C20H21N5O7
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)COC(Oc1ccccc1)=O
InChI:   InChI=1/C20H21N5O7/c1-20(2)31-13-11(8-28-19(27)29-10-6-4-3-5-7-10)30-17(14(13)32-20)25-9-22-12-15(25)23-18(21)24-16(12)26/h3-7,9,11,13-14,17H,8H2,1-2H3,(H3,21,23,24,26)/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.416 g/mol  logS: -4.6351  SlogP: 1.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086149  Sterimol/B1: 2.40771  Sterimol/B2: 3.65098  Sterimol/B3: 5.00286
  Sterimol/B4: 8.95904  Sterimol/L: 20.0437 
 
 Surface and Volume Properties
  Accessible surface: 709.874  Positive charged surface: 454.101  Negative charged surface: 255.773  Volume: 384.125
  Hydrophobic surface: 415.42  Hydrophilic surface: 294.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.