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COMGENEX-ZINC06704564

 MMsINC code: MMs01189063
Type: Neutral
Formula: C25H32N2O
SMILES:   O=C(NCCCCCC)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H32N2O/c1-4-5-6-9-16-26-25(28)17-22(20-14-12-19(2)13-15-20)23-18-27(3)24-11-8-7-10-21(23)24/h7-8,10-15,18,22H,4-6,9,16-17H2,1-3H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -5.84933  SlogP: 6.06442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937033  Sterimol/B1: 4.6906  Sterimol/B2: 4.76873  Sterimol/B3: 5.17175
  Sterimol/B4: 8.38691  Sterimol/L: 20.6016 
 
 Surface and Volume Properties
  Accessible surface: 738.218  Positive charged surface: 523.746  Negative charged surface: 211.203  Volume: 408.5
  Hydrophobic surface: 676.442  Hydrophilic surface: 61.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.