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ASINEX-ZINC04882211

 MMsINC code: MMs00393017
Type: Ionized
Formula: C14H20N3O3+
SMILES:   o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)NCC=C
InChI:   InChI=1/C14H19N3O3/c1-2-5-15-13(18)11-16-6-8-17(9-7-16)14(19)12-4-3-10-20-12/h2-4,10H,1,5-9,11H2,(H,15,18)/p+1

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Potential Energy
Epot(MMFF94)=54.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -1.86773  SlogP: -1.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409413  Sterimol/B1: 2.3307  Sterimol/B2: 3.64255  Sterimol/B3: 4.11487
  Sterimol/B4: 4.32491  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 551.458  Positive charged surface: 375.613  Negative charged surface: 175.845  Volume: 278.125
  Hydrophobic surface: 386.734  Hydrophilic surface: 164.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00393016
ASINEX-ZINC04882211