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CHEMBRIDGE-ZINC04989126

 MMsINC code: MMs00821270
Type: Neutral
Formula: C23H23NO
SMILES:   O1C(CN(CC1C)Cc1c2c3c4c(cc2)cccc4ccc3cc1)C
InChI:   InChI=1/C23H23NO/c1-15-12-24(13-16(2)25-15)14-20-9-8-19-7-6-17-4-3-5-18-10-11-21(20)23(19)22(17)18/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -7.28737  SlogP: 5.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12922  Sterimol/B1: 2.75201  Sterimol/B2: 3.64883  Sterimol/B3: 4.83426
  Sterimol/B4: 7.70884  Sterimol/L: 14.2715 
 
 Surface and Volume Properties
  Accessible surface: 555.016  Positive charged surface: 354.686  Negative charged surface: 175.88  Volume: 339.25
  Hydrophobic surface: 496.979  Hydrophilic surface: 58.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00821271
CHEMBRIDGE-ZINC04989126