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ENAMINE-ZINC03353703

 MMsINC code: MMs01391242
Type: Ionized
Formula: C18H26N3O+
SMILES:   O=C(N1CC[NH+](CC1)CCC)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C18H25N3O/c1-4-7-20-8-10-21(11-9-20)18(22)15-5-6-17-16(12-15)13(2)14(3)19-17/h5-6,12,19H,4,7-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -2.7401  SlogP: 1.53544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916169  Sterimol/B1: 2.55645  Sterimol/B2: 3.35546  Sterimol/B3: 5.07979
  Sterimol/B4: 7.04546  Sterimol/L: 17.4581 
 
 Surface and Volume Properties
  Accessible surface: 588.943  Positive charged surface: 431.03  Negative charged surface: 154.038  Volume: 319.75
  Hydrophobic surface: 481.686  Hydrophilic surface: 107.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01391241
ENAMINE-ZINC03353703