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COMGENEX-ZINC04425166

 MMsINC code: MMs01139237
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(N(Cc1n(ccc1)Cc1ccccc1)CCCCC)NCc1ccccc1
InChI:   InChI=1/C25H31N3O/c1-2-3-10-17-28(25(29)26-19-22-12-6-4-7-13-22)21-24-16-11-18-27(24)20-23-14-8-5-9-15-23/h4-9,11-16,18H,2-3,10,17,19-21H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.85161  SlogP: 6.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911416  Sterimol/B1: 2.35148  Sterimol/B2: 4.14612  Sterimol/B3: 4.71709
  Sterimol/B4: 10.0367  Sterimol/L: 19.1331 
 
 Surface and Volume Properties
  Accessible surface: 739.42  Positive charged surface: 466.502  Negative charged surface: 272.918  Volume: 416
  Hydrophobic surface: 652.546  Hydrophilic surface: 86.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.