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PUBCHEM-ZINC06095896

 MMsINC code: MMs03541969
Type: Neutral
Formula: C20H25NO
SMILES:   OC(CC(c1ccccc1)c1ccccc1)CN1CCCC1
InChI:   InChI=1/C20H25NO/c22-19(16-21-13-7-8-14-21)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.51187  SlogP: 3.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111073  Sterimol/B1: 2.11015  Sterimol/B2: 3.50475  Sterimol/B3: 4.2612
  Sterimol/B4: 8.40282  Sterimol/L: 15.6534 
 
 Surface and Volume Properties
  Accessible surface: 567.817  Positive charged surface: 397.914  Negative charged surface: 169.903  Volume: 318
  Hydrophobic surface: 556.84  Hydrophilic surface: 10.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03541970
PUBCHEM-ZINC06095896