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ANALYTICONDISCOVERY-ZINC08299982

 MMsINC code: MMs00041300
Type: Ionized
Formula: C15H21N2O2+
SMILES:   o1cccc1C(=O)NCC1[NH+]2CC(C(C1)CC2)C=C
InChI:   InChI=1/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(H,16,18)/p+1/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -2.49979  SlogP: 0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128896  Sterimol/B1: 2.2686  Sterimol/B2: 2.48813  Sterimol/B3: 5.53362
  Sterimol/B4: 5.70936  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 501.127  Positive charged surface: 349.175  Negative charged surface: 151.952  Volume: 266.25
  Hydrophobic surface: 398.234  Hydrophilic surface: 102.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041299
ANALYTICONDISCOVERY-ZINC08299982