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ASINEX-ZINC00199910

 MMsINC code: MMs00091041
Type: Tautomer
Formula: C20H23N3
SMILES:   n1cc(ccc1C)CCn1c2CCN(Cc2c2c1cccc2)C
InChI:   InChI=1/C20H23N3/c1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -2.66165  SlogP: 4.10806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259843  Sterimol/B1: 2.67693  Sterimol/B2: 2.99659  Sterimol/B3: 4.11417
  Sterimol/B4: 7.77757  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 576.951  Positive charged surface: 411.239  Negative charged surface: 160.176  Volume: 322.75
  Hydrophobic surface: 553.966  Hydrophilic surface: 22.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00091040
ASINEX-ZINC00199910