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CHEMDIV-ZINC07007373

 MMsINC code: MMs01071996
Type: Ionized
Formula: C17H24N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C17H23N3O2/c1-12-13(2)19-16-4-3-14(11-15(12)16)17(21)18-5-6-20-7-9-22-10-8-20/h3-4,11,19H,5-10H2,1-2H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -2.45975  SlogP: 0.42964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287101  Sterimol/B1: 1.969  Sterimol/B2: 3.35697  Sterimol/B3: 3.57137
  Sterimol/B4: 7.12771  Sterimol/L: 18.3775 
 
 Surface and Volume Properties
  Accessible surface: 583.749  Positive charged surface: 436.49  Negative charged surface: 141.563  Volume: 311.375
  Hydrophobic surface: 474.451  Hydrophilic surface: 109.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01071995
CHEMDIV-ZINC07007373