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CHEMBRIDGE-ZINC02893778

 MMsINC code: MMs00737226
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(CC=C)c1ccccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H23N3O/c1-2-15-23-18-8-4-3-7-17(18)16-21-11-13-22(14-12-21)19-9-5-6-10-20-19/h2-10H,1,11-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -2.70226  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111958  Sterimol/B1: 2.31576  Sterimol/B2: 2.54873  Sterimol/B3: 4.91527
  Sterimol/B4: 9.57412  Sterimol/L: 16.0144 
 
 Surface and Volume Properties
  Accessible surface: 604.542  Positive charged surface: 427.478  Negative charged surface: 177.063  Volume: 330
  Hydrophobic surface: 503.459  Hydrophilic surface: 101.083
 
 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:


MMs00737225
CHEMBRIDGE-ZINC02893778