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CHEMBRIDGE-ZINC02824069

 MMsINC code: MMs00720401
Type: Neutral
Formula: C21H23NO
SMILES:   O(CCCNC(C)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H23NO/c1-17(18-9-3-2-4-10-18)22-15-8-16-23-21-14-7-12-19-11-5-6-13-20(19)21/h2-7,9-14,17,22H,8,15-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.37696  SlogP: 5.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325502  Sterimol/B1: 2.19608  Sterimol/B2: 3.45197  Sterimol/B3: 5.23613
  Sterimol/B4: 6.52196  Sterimol/L: 19.0403 
 
 Surface and Volume Properties
  Accessible surface: 615.82  Positive charged surface: 372.844  Negative charged surface: 233.121  Volume: 327
  Hydrophobic surface: 584.385  Hydrophilic surface: 31.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00720402
CHEMBRIDGE-ZINC02824069