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ASINEX-ZINC04512829

 MMsINC code: MMs00347072
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O1CCN(CC1)CC[NH2+]Cc1cccc(OC)c1O
InChI:   InChI=1/C14H22N2O3/c1-18-13-4-2-3-12(14(13)17)11-15-5-6-16-7-9-19-10-8-16/h2-4,15,17H,5-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -0.97879  SlogP: 0.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519554  Sterimol/B1: 2.56734  Sterimol/B2: 3.69605  Sterimol/B3: 3.88758
  Sterimol/B4: 7.18922  Sterimol/L: 15.6856 
 
 Surface and Volume Properties
  Accessible surface: 533.735  Positive charged surface: 453.452  Negative charged surface: 80.2833  Volume: 271.875
  Hydrophobic surface: 461.861  Hydrophilic surface: 71.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00347071
ASINEX-ZINC04512829