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CHEMBRIDGE-ZINC04977582

 MMsINC code: MMs00816594
Type: Ionized
Formula: C19H26N3O+
SMILES:   O(C)c1cc(C)c(cc1C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O/c1-15-13-18(23-3)16(2)12-17(15)14-21-8-10-22(11-9-21)19-6-4-5-7-20-19/h4-7,12-13H,8-11,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -2.84042  SlogP: 1.87854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632829  Sterimol/B1: 2.04599  Sterimol/B2: 2.76827  Sterimol/B3: 4.6348
  Sterimol/B4: 7.49558  Sterimol/L: 18.7558 
 
 Surface and Volume Properties
  Accessible surface: 602.955  Positive charged surface: 472.409  Negative charged surface: 130.546  Volume: 334.375
  Hydrophobic surface: 558.935  Hydrophilic surface: 44.02
 
 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:


MMs00816593
CHEMBRIDGE-ZINC04977582