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ASINEX-ZINC00105606

 MMsINC code: MMs00075874
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1c(cccc1OC)CN1CCN(CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C21H28N2O2/c1-17-7-9-18(10-8-17)15-22-11-13-23(14-12-22)16-19-5-4-6-20(24-2)21(19)25-3/h4-10H,11-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.64564  SlogP: 3.86282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110857  Sterimol/B1: 3.1159  Sterimol/B2: 4.0135  Sterimol/B3: 4.32101
  Sterimol/B4: 8.38646  Sterimol/L: 15.9299 
 
 Surface and Volume Properties
  Accessible surface: 638.229  Positive charged surface: 490.805  Negative charged surface: 147.424  Volume: 355.125
  Hydrophobic surface: 617.496  Hydrophilic surface: 20.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00075875
ASINEX-ZINC00105606