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NCID-ZINC04777547

 MMsINC code: MMs02404769
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.467 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: 0.0910409  Sterimol/B1: 2.50744  Sterimol/B2: 3.55023  Sterimol/B3: 3.64032
  Sterimol/B4: 8.10243  Sterimol/L: 16.4339 
 
 Surface and Volume Properties
  Accessible surface: 571.844  Positive charged surface: 351.303  Negative charged surface: 220.541  Volume: 340.125
  Hydrophobic surface: 543.894  Hydrophilic surface: 27.95
 
 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


MMs02404770
NCID-ZINC04777547