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ASINEX-ZINC03684487

 MMsINC code: MMs00290007
Type: Tautomer
Formula: C21H26N2
SMILES:   n1(c2c(cc(cc2)CNC2CCCCC2)c2c1cccc2)CC
InChI:   InChI=1/C21H26N2/c1-2-23-20-11-7-6-10-18(20)19-14-16(12-13-21(19)23)15-22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,2-5,8-9,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -4.95432  SlogP: 5.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046756  Sterimol/B1: 2.1011  Sterimol/B2: 2.37028  Sterimol/B3: 4.65289
  Sterimol/B4: 8.23146  Sterimol/L: 17.3462 
 
 Surface and Volume Properties
  Accessible surface: 597.029  Positive charged surface: 402.425  Negative charged surface: 182.952  Volume: 334.625
  Hydrophobic surface: 557.129  Hydrophilic surface: 39.9
 
 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:


MMs00290006
ASINEX-ZINC03684487