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NCID-ZINC01666022

 MMsINC code: MMs02302155
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(N1CCC(CC1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-16-12-14-21(15-13-16)19(17-8-4-2-5-9-17)20(22)18-10-6-3-7-11-18/h2-11,16,19-20,22H,12-15H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.09106  SlogP: 4.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102542  Sterimol/B1: 3.47633  Sterimol/B2: 3.78768  Sterimol/B3: 4.64345
  Sterimol/B4: 6.30837  Sterimol/L: 15.0717 
 
 Surface and Volume Properties
  Accessible surface: 534.311  Positive charged surface: 365.693  Negative charged surface: 168.618  Volume: 315.375
  Hydrophobic surface: 486.618  Hydrophilic surface: 47.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02302156
NCID-ZINC01666022