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CHEMBRIDGE-ZINC02485669

 MMsINC code: MMs00710498
Type: Tautomer
Formula: C21H24N2
SMILES:   [nH]1c2c(CCN(C2)Cc2ccc(cc2)C(C)C)c2c1cccc2
InChI:   InChI=1/C21H24N2/c1-15(2)17-9-7-16(8-10-17)13-23-12-11-19-18-5-3-4-6-20(18)22-21(19)14-23/h3-10,15,22H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.437 g/mol  logS: -5.15528  SlogP: 5.38237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647125  Sterimol/B1: 3.34996  Sterimol/B2: 4.03959  Sterimol/B3: 4.4228
  Sterimol/B4: 5.70551  Sterimol/L: 17.4132 
 
 Surface and Volume Properties
  Accessible surface: 587.495  Positive charged surface: 398.753  Negative charged surface: 183.46  Volume: 326.25
  Hydrophobic surface: 508.439  Hydrophilic surface: 79.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00710497
CHEMBRIDGE-ZINC02485669