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ENAMINE-ZINC03221498

 MMsINC code: MMs01313658
Type: Ionized
Formula: C19H25N4O+
SMILES:   O=C(Nc1cc(cc(c1)C)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H24N4O/c1-15-11-16(2)13-17(12-15)21-19(24)14-22-7-9-23(10-8-22)18-5-3-4-6-20-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.33202  SlogP: 1.04204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501403  Sterimol/B1: 2.51847  Sterimol/B2: 2.61227  Sterimol/B3: 5.09571
  Sterimol/B4: 6.714  Sterimol/L: 19.892 
 
 Surface and Volume Properties
  Accessible surface: 630.845  Positive charged surface: 461.394  Negative charged surface: 169.451  Volume: 340.125
  Hydrophobic surface: 548.716  Hydrophilic surface: 82.129
 
 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:


MMs01313657
ENAMINE-ZINC03221498