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ASINEX-ZINC04454487

 MMsINC code: MMs00338386
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C14H20N2O2/c1-18-13-6-4-12(5-7-13)14(17)15-8-11-16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.03166  SlogP: 1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025818  Sterimol/B1: 2.047  Sterimol/B2: 2.90303  Sterimol/B3: 3.4787
  Sterimol/B4: 5.98458  Sterimol/L: 17.2172 
 
 Surface and Volume Properties
  Accessible surface: 514.219  Positive charged surface: 386.364  Negative charged surface: 127.855  Volume: 257.5
  Hydrophobic surface: 457.195  Hydrophilic surface: 57.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00338387
ASINEX-ZINC04454487