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PUBCHEM-ZINC06386937

 MMsINC code: MMs03700492
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1c(nnc1NC(=O)c1ccc(N(CC)CC)cc1)-c1cc2CCCCc2cc1
InChI:   InChI=1/C23H26N4O2/c1-3-27(4-2)20-13-11-17(12-14-20)21(28)24-23-26-25-22(29-23)19-10-9-16-7-5-6-8-18(16)15-19/h9-15H,3-8H2,1-2H3,(H,24,26,28)

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Potential Energy
Epot(MMFF94)=89.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -8.38171  SlogP: 4.71384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119497  Sterimol/B1: 2.10674  Sterimol/B2: 2.51444  Sterimol/B3: 4.33466
  Sterimol/B4: 6.64523  Sterimol/L: 22.4564 
 
 Surface and Volume Properties
  Accessible surface: 706.395  Positive charged surface: 455.787  Negative charged surface: 250.608  Volume: 384.5
  Hydrophobic surface: 526.165  Hydrophilic surface: 180.23
 
 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: no related molecules available.