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ASINEX-ZINC01196159

 MMsINC code: MMs00230722
Type: Tautomer
Formula: C21H24N2
SMILES:   [nH]1c2c(CCCC2NC(C)c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.437 g/mol  logS: -4.72464  SlogP: 5.39549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893339  Sterimol/B1: 3.51504  Sterimol/B2: 3.87341  Sterimol/B3: 3.99802
  Sterimol/B4: 7.87093  Sterimol/L: 14.814 
 
 Surface and Volume Properties
  Accessible surface: 581.487  Positive charged surface: 366.417  Negative charged surface: 209.35  Volume: 326.125
  Hydrophobic surface: 546.745  Hydrophilic surface: 34.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00230721
ASINEX-ZINC01196159