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PUBCHEM-ZINC04663645

 MMsINC code: MMs03149489
Type: Neutral
Formula: C25H35N
SMILES:   n1cc(ccc1-c1ccc(cc1)C1CC(C)C(CC1)CCCCC)CC
InChI:   InChI=1/C25H35N/c1-4-6-7-8-21-10-15-24(17-19(21)3)22-11-13-23(14-12-22)25-16-9-20(5-2)18-26-25/h9,11-14,16,18-19,21,24H,4-8,10,15,17H2,1-3H3/t19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.562 g/mol  logS: -9.23691  SlogP: 7.41107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356363  Sterimol/B1: 2.44804  Sterimol/B2: 3.74885  Sterimol/B3: 3.92113
  Sterimol/B4: 6.90178  Sterimol/L: 23.5003 
 
 Surface and Volume Properties
  Accessible surface: 708.44  Positive charged surface: 507.969  Negative charged surface: 195.057  Volume: 396.75
  Hydrophobic surface: 627.003  Hydrophilic surface: 81.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.