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IBS-ZINC05155683

 MMsINC code: MMs01924922
Type: Neutral
Formula: C18H25N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCN(CC)CC)c3[nH]c2cc1
InChI:   InChI=1/C18H25N5O/c1-4-23(5-2)10-9-19-18-17-16(20-12-21-18)14-11-13(24-6-3)7-8-15(14)22-17/h7-8,11-12,22H,4-6,9-10H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -3.43074  SlogP: 3.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219192  Sterimol/B1: 2.33322  Sterimol/B2: 2.34251  Sterimol/B3: 4.81992
  Sterimol/B4: 7.60417  Sterimol/L: 20.6417 
 
 Surface and Volume Properties
  Accessible surface: 640.789  Positive charged surface: 471.668  Negative charged surface: 163.893  Volume: 330.25
  Hydrophobic surface: 460.877  Hydrophilic surface: 179.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01924923
IBS-ZINC05155683