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CHEMSTAR-ZINC02742288

 MMsINC code: MMs01082070
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(cc1)CC(=O)NCCCN(C)C
InChI:   InChI=1/C14H22N2O2/c1-16(2)10-4-9-15-14(17)11-12-5-7-13(18-3)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.74252  SlogP: 1.30557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362025  Sterimol/B1: 2.7544  Sterimol/B2: 3.35567  Sterimol/B3: 3.64045
  Sterimol/B4: 4.81187  Sterimol/L: 18.864 
 
 Surface and Volume Properties
  Accessible surface: 539.157  Positive charged surface: 446.43  Negative charged surface: 92.7278  Volume: 265.125
  Hydrophobic surface: 481.828  Hydrophilic surface: 57.329
 
 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


MMs01082071
CHEMSTAR-ZINC02742288