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CHEMBRIDGE-ZINC04841287

 MMsINC code: MMs00798462
Type: Neutral
Formula: C19H32N2O2
SMILES:   O(CCCCN1CCN(CC1)C)c1ccccc1OCCCC
InChI:   InChI=1/C19H32N2O2/c1-3-4-16-22-18-9-5-6-10-19(18)23-17-8-7-11-21-14-12-20(2)13-15-21/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -2.878  SlogP: 3.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190919  Sterimol/B1: 1.969  Sterimol/B2: 2.96667  Sterimol/B3: 3.32178
  Sterimol/B4: 9.92978  Sterimol/L: 20.9584 
 
 Surface and Volume Properties
  Accessible surface: 678.815  Positive charged surface: 561.935  Negative charged surface: 116.88  Volume: 350.125
  Hydrophobic surface: 642.207  Hydrophilic surface: 36.608
 
 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


MMs00798463
CHEMBRIDGE-ZINC04841287