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PUBCHEM-ZINC06344983

 MMsINC code: MMs03678502
Type: Neutral
Formula: C21H24N2O2
SMILES:   Oc1ccc(cc1)CN1Cc2c(CC1C(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H24N2O2/c24-19-9-7-16(8-10-19)14-23-15-18-6-2-1-5-17(18)13-20(23)21(25)22-11-3-4-12-22/h1-2,5-10,20,24H,3-4,11-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -3.46511  SlogP: 3.47427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101827  Sterimol/B1: 2.49769  Sterimol/B2: 3.09283  Sterimol/B3: 4.08359
  Sterimol/B4: 9.75518  Sterimol/L: 15.4045 
 
 Surface and Volume Properties
  Accessible surface: 598.889  Positive charged surface: 401.67  Negative charged surface: 197.219  Volume: 338.25
  Hydrophobic surface: 522.979  Hydrophilic surface: 75.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03678503
PUBCHEM-ZINC06344983