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PUBCHEM-ZINC06570389

 MMsINC code: MMs03802915
Type: Neutral
Formula: C18H26N4O
SMILES:   O=C(N)c1c(-c2ncccc2)c(n(CCCN(C)C)c1C)CC
InChI:   InChI=1/C18H26N4O/c1-5-15-17(14-9-6-7-10-20-14)16(18(19)23)13(2)22(15)12-8-11-21(3)4/h6-7,9-10H,5,8,11-12H2,1-4H3,(H2,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -2.03948  SlogP: 2.73789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106476  Sterimol/B1: 2.21695  Sterimol/B2: 2.59671  Sterimol/B3: 6.00327
  Sterimol/B4: 7.80874  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 591.195  Positive charged surface: 450.435  Negative charged surface: 140.76  Volume: 330.25
  Hydrophobic surface: 467.635  Hydrophilic surface: 123.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03802916
PUBCHEM-ZINC06570389