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PUBCHEM-ZINC06896128

 MMsINC code: MMs03893701
Type: Ionized
Formula: C18H24N3O+
SMILES:   O(C)c1cc(ccc1)C([NH+]1CCNCC1)c1ccncc1C
InChI:   InChI=1/C18H23N3O/c1-14-13-20-7-6-17(14)18(21-10-8-19-9-11-21)15-4-3-5-16(12-15)22-2/h3-7,12-13,18-19H,8-11H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -1.86833  SlogP: 1.07162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240758  Sterimol/B1: 1.969  Sterimol/B2: 3.6714  Sterimol/B3: 6.72535
  Sterimol/B4: 8.29068  Sterimol/L: 14.2318 
 
 Surface and Volume Properties
  Accessible surface: 549.396  Positive charged surface: 438.337  Negative charged surface: 111.059  Volume: 315
  Hydrophobic surface: 482.303  Hydrophilic surface: 67.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03893700
PUBCHEM-ZINC06896128