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CHEMBRIDGE-ZINC00277130

 MMsINC code: MMs00600280
Type: Neutral
Formula: C19H26N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CC2C3CC(C2)C=C3)ccc1
InChI:   InChI=1/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -2.83263  SlogP: 3.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586854  Sterimol/B1: 2.44797  Sterimol/B2: 3.582  Sterimol/B3: 3.73759
  Sterimol/B4: 5.85289  Sterimol/L: 17.2784 
 
 Surface and Volume Properties
  Accessible surface: 567.382  Positive charged surface: 446.221  Negative charged surface: 121.162  Volume: 314.375
  Hydrophobic surface: 515.127  Hydrophilic surface: 52.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00600281
CHEMBRIDGE-ZINC00277130