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CHEMBRIDGE-ZINC02683904

 MMsINC code: MMs00713307
Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)NCC[NH+](C)C
InChI:   InChI=1/C18H23N3O/c1-21(2)14-13-19-18(22)20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.01363  SlogP: 1.3152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966392  Sterimol/B1: 3.11212  Sterimol/B2: 4.31224  Sterimol/B3: 5.31268
  Sterimol/B4: 5.89963  Sterimol/L: 16.3671 
 
 Surface and Volume Properties
  Accessible surface: 595.679  Positive charged surface: 431.686  Negative charged surface: 163.993  Volume: 323
  Hydrophobic surface: 485.796  Hydrophilic surface: 109.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00713306
CHEMBRIDGE-ZINC02683904