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ASINEX-ZINC02057086

 MMsINC code: MMs00261573
Type: Neutral
Formula: C23H28N2O
SMILES:   OC(CNCCc1ccccc1)Cn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C23H28N2O/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-4,6,8-10,12,19,24,26H,5,7,11,13-17H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.05137  SlogP: 3.97961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292342  Sterimol/B1: 2.94984  Sterimol/B2: 3.62752  Sterimol/B3: 5.46375
  Sterimol/B4: 6.44391  Sterimol/L: 19.1726 
 
 Surface and Volume Properties
  Accessible surface: 660.91  Positive charged surface: 447.915  Negative charged surface: 207.747  Volume: 368.875
  Hydrophobic surface: 617.164  Hydrophilic surface: 43.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00261574
ASINEX-ZINC02057086