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PUBCHEM-ZINC02017265

 MMsINC code: MMs02853089
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(C)c1cc2c3c(n(c2cc1)CC[NH+](C)C)C(=O)CCC3
InChI:   InChI=1/C17H22N2O2/c1-18(2)9-10-19-15-8-7-12(21-3)11-14(15)13-5-4-6-16(20)17(13)19/h7-8,11H,4-6,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.21806  SlogP: 1.57977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783012  Sterimol/B1: 2.59148  Sterimol/B2: 2.65951  Sterimol/B3: 4.48681
  Sterimol/B4: 8.20459  Sterimol/L: 15.3101 
 
 Surface and Volume Properties
  Accessible surface: 534.379  Positive charged surface: 437.277  Negative charged surface: 91.1352  Volume: 296.75
  Hydrophobic surface: 464.101  Hydrophilic surface: 70.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02853088
PUBCHEM-ZINC02017265