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PUBCHEM-ZINC06079446

 MMsINC code: MMs03532016
Type: Ionized
Formula: C18H24N3O+
SMILES:   O(C)c1ccccc1C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C18H23N3O/c1-14-7-8-16(20-13-14)18(21-11-9-19-10-12-21)15-5-3-4-6-17(15)22-2/h3-8,13,18-19H,9-12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -2.02125  SlogP: 1.07162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254048  Sterimol/B1: 4.35182  Sterimol/B2: 4.59028  Sterimol/B3: 4.86065
  Sterimol/B4: 7.10309  Sterimol/L: 13.4563 
 
 Surface and Volume Properties
  Accessible surface: 564.834  Positive charged surface: 443.89  Negative charged surface: 120.944  Volume: 316.25
  Hydrophobic surface: 520.943  Hydrophilic surface: 43.891
 
 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:


MMs03532015
PUBCHEM-ZINC06079446