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NCID-ZINC04782894

 MMsINC code: MMs02405360
Type: Tautomer
Formula: C24H25N
SMILES:   NC1C(C(CCC1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25N/c25-24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23(24)20-14-8-3-9-15-20/h1-15,21-24H,16-17,25H2/t21-,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.471 g/mol  logS: -5.25952  SlogP: 5.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156966  Sterimol/B1: 2.39998  Sterimol/B2: 3.7625  Sterimol/B3: 3.96636
  Sterimol/B4: 7.93569  Sterimol/L: 16.0014 
 
 Surface and Volume Properties
  Accessible surface: 574.309  Positive charged surface: 364.923  Negative charged surface: 209.386  Volume: 349.75
  Hydrophobic surface: 553.523  Hydrophilic surface: 20.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02405359
NCID-ZINC04782894