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CHEMDIV-ZINC02948013

 MMsINC code: MMs00896658
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1CCN(CC1)CCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C20H25N5O3/c1-14-13-18(26)22-19-16-5-3-4-6-17(16)25(24(14)19)15(2)20(27)21-7-8-23-9-11-28-12-10-23/h3-6,13,15H,7-12H2,1-2H3,(H,21,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -3.27505  SlogP: 0.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105255  Sterimol/B1: 2.60834  Sterimol/B2: 4.12188  Sterimol/B3: 5.14752
  Sterimol/B4: 9.14061  Sterimol/L: 17.3974 
 
 Surface and Volume Properties
  Accessible surface: 644.719  Positive charged surface: 442.617  Negative charged surface: 202.101  Volume: 363.25
  Hydrophobic surface: 507.618  Hydrophilic surface: 137.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00896659
CHEMDIV-ZINC02948013