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PUBCHEM-ZINC05573088

 MMsINC code: MMs03310761
Type: Ionized
Formula: C15H21N2O+
SMILES:   OC(C[NH+](CC)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C15H20N2O/c1-3-17(4-2)11-14(18)13-9-5-7-12-8-6-10-16-15(12)13/h5-10,14,18H,3-4,11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.27236  SlogP: 1.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127465  Sterimol/B1: 1.969  Sterimol/B2: 3.44983  Sterimol/B3: 5.49631
  Sterimol/B4: 6.20152  Sterimol/L: 13.5026 
 
 Surface and Volume Properties
  Accessible surface: 492.617  Positive charged surface: 352.989  Negative charged surface: 134.892  Volume: 263
  Hydrophobic surface: 408.497  Hydrophilic surface: 84.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03310760
PUBCHEM-ZINC05573088