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CHEMBRIDGE-ZINC02872753

 MMsINC code: MMs00730685
Type: Ionized
Formula: C18H22N3O2+
SMILES:   o1nc(cc1C)C(=O)N1CC[NH+](CC1)C\C=C/c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-15-14-17(19-23-15)18(22)21-12-10-20(11-13-21)9-5-8-16-6-3-2-4-7-16/h2-8,14H,9-13H2,1H3/p+1/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -2.83374  SlogP: 1.03712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08514  Sterimol/B1: 3.01692  Sterimol/B2: 4.2081  Sterimol/B3: 4.40174
  Sterimol/B4: 5.90816  Sterimol/L: 16.1267 
 
 Surface and Volume Properties
  Accessible surface: 575.349  Positive charged surface: 383.447  Negative charged surface: 191.903  Volume: 319.625
  Hydrophobic surface: 493.163  Hydrophilic surface: 82.186
 
 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:


MMs00730684
CHEMBRIDGE-ZINC02872753