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IBS-ZINC01272815

 MMsINC code: MMs01765430
Type: Neutral
Formula: C20H18N4O3
SMILES:   O=C1N(C(c2c1n[nH]c2C)c1cccnc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H18N4O3/c1-3-27-20(26)13-6-8-15(9-7-13)24-18(14-5-4-10-21-11-14)16-12(2)22-23-17(16)19(24)25/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -3.49233  SlogP: 3.13512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604105  Sterimol/B1: 3.01363  Sterimol/B2: 4.49265  Sterimol/B3: 4.96007
  Sterimol/B4: 6.50114  Sterimol/L: 17.548 
 
 Surface and Volume Properties
  Accessible surface: 605.772  Positive charged surface: 382.74  Negative charged surface: 223.032  Volume: 338.25
  Hydrophobic surface: 418.839  Hydrophilic surface: 186.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.