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PUBCHEM-ZINC03629725

 MMsINC code: MMs03026983
Type: Neutral
Formula: C21H25N
SMILES:   N1(CCC(CC1)C1CC(c2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C21H25N/c1-22-13-11-17(12-14-22)21-15-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)21/h2-10,17,20-21H,11-15H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.438 g/mol  logS: -4.78952  SlogP: 4.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195821  Sterimol/B1: 2.95784  Sterimol/B2: 3.27671  Sterimol/B3: 5.12676
  Sterimol/B4: 7.78669  Sterimol/L: 13.9743 
 
 Surface and Volume Properties
  Accessible surface: 544.05  Positive charged surface: 396.333  Negative charged surface: 147.718  Volume: 317.375
  Hydrophobic surface: 541.027  Hydrophilic surface: 3.0229999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03026984
PUBCHEM-ZINC03629725