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ASINEX-ZINC04886115

 MMsINC code: MMs00394229
Type: Neutral
Formula: C23H26N2O
SMILES:   O=C(NC1CC2N(C(C1)CC2)Cc1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C23H26N2O/c26-23(14-11-18-7-3-1-4-8-18)24-20-15-21-12-13-22(16-20)25(21)17-19-9-5-2-6-10-19/h1-11,14,20-22H,12-13,15-17H2,(H,24,26)/b14-11+/t20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.80738  SlogP: 4.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453294  Sterimol/B1: 2.33085  Sterimol/B2: 3.48513  Sterimol/B3: 4.10726
  Sterimol/B4: 7.35339  Sterimol/L: 19.8202 
 
 Surface and Volume Properties
  Accessible surface: 644.767  Positive charged surface: 391.673  Negative charged surface: 253.094  Volume: 362.25
  Hydrophobic surface: 596.33  Hydrophilic surface: 48.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00394230
ASINEX-ZINC04886115