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CHEMDIV-ZINC02478180

 MMsINC code: MMs00879935
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2C(C)C
InChI:   InChI=1/C22H23NO2/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(12-10-14)22(24)25/h3-6,8-13,17-18,20,23H,7H2,1-2H3,(H,24,25)/t17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -4.78089  SlogP: 5.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108705  Sterimol/B1: 2.25571  Sterimol/B2: 3.20685  Sterimol/B3: 4.94808
  Sterimol/B4: 8.64848  Sterimol/L: 15.2427 
 
 Surface and Volume Properties
  Accessible surface: 580.072  Positive charged surface: 361.485  Negative charged surface: 218.587  Volume: 337.125
  Hydrophobic surface: 409.315  Hydrophilic surface: 170.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00879936
CHEMDIV-ZINC02478180