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MICROSOURCE-ZINC02557948

 MMsINC code: MMs02187950
Type: Ionized
Formula: C11H17N2O2-
SMILES:   O=C([O-])CCCCCCCn1ccnc1
InChI:   InChI=1/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.08631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -1.65707  SlogP: 1.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489253  Sterimol/B1: 2.6248  Sterimol/B2: 3.21678  Sterimol/B3: 3.63468
  Sterimol/B4: 4.21272  Sterimol/L: 17.1155 
 
 Surface and Volume Properties
  Accessible surface: 471.299  Positive charged surface: 339.199  Negative charged surface: 132.1  Volume: 217.375
  Hydrophobic surface: 332.271  Hydrophilic surface: 139.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02187949
MICROSOURCE-ZINC02557948