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NCID-ZINC01666038

 MMsINC code: MMs02302176
Type: Neutral
Formula: C23H23NO
SMILES:   OC(C(N1CCc2c(C1)cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23NO/c25-23(20-12-5-2-6-13-20)22(19-10-3-1-4-11-19)24-16-15-18-9-7-8-14-21(18)17-24/h1-14,22-23,25H,15-17H2/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -4.77346  SlogP: 4.97697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233668  Sterimol/B1: 2.66901  Sterimol/B2: 2.96526  Sterimol/B3: 5.62045
  Sterimol/B4: 7.63103  Sterimol/L: 14.0158 
 
 Surface and Volume Properties
  Accessible surface: 554.012  Positive charged surface: 340.039  Negative charged surface: 213.973  Volume: 338.5
  Hydrophobic surface: 518.854  Hydrophilic surface: 35.158
 
 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


MMs02302177
NCID-ZINC01666038