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ENAMINE-ZINC06233539

 MMsINC code: MMs01660044
Type: Ionized
Formula: C19H25N4O+
SMILES:   O=C(Nc1ccc(cc1C)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H24N4O/c1-15-6-7-17(16(2)13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.01857  SlogP: 1.04204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469701  Sterimol/B1: 2.60201  Sterimol/B2: 3.32709  Sterimol/B3: 4.05539
  Sterimol/B4: 5.94925  Sterimol/L: 20.2811 
 
 Surface and Volume Properties
  Accessible surface: 627.562  Positive charged surface: 454.838  Negative charged surface: 172.724  Volume: 338.125
  Hydrophobic surface: 555.017  Hydrophilic surface: 72.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01660043
ENAMINE-ZINC06233539