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ASINEX-ZINC04910451

 MMsINC code: MMs00403530
Type: Ionized
Formula: C10H15N2O2+
SMILES:   o1cccc1C(=O)NC1CC[NH2+]CC1
InChI:   InChI=1/C10H14N2O2/c13-10(9-2-1-7-14-9)12-8-3-5-11-6-4-8/h1-2,7-8,11H,3-6H2,(H,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.424304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -1.57751  SlogP: -0.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698067  Sterimol/B1: 3.04481  Sterimol/B2: 3.22589  Sterimol/B3: 3.45654
  Sterimol/B4: 3.53307  Sterimol/L: 13.578 
 
 Surface and Volume Properties
  Accessible surface: 413.611  Positive charged surface: 295.412  Negative charged surface: 118.198  Volume: 193.25
  Hydrophobic surface: 306.914  Hydrophilic surface: 106.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00403529
ASINEX-ZINC04910451