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CHEMBLOCK-ZINC04727459

 MMsINC code: MMs00574499
Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(NC(C[NH+]1CCCC1)(C)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H23N3O/c1-18(2,13-21-11-5-6-12-21)20-17(22)16-10-9-14-7-3-4-8-15(14)19-16/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.35277  SlogP: 1.4219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101632  Sterimol/B1: 2.43717  Sterimol/B2: 2.43736  Sterimol/B3: 5.01882
  Sterimol/B4: 8.04724  Sterimol/L: 14.0592 
 
 Surface and Volume Properties
  Accessible surface: 546.502  Positive charged surface: 375.173  Negative charged surface: 166.501  Volume: 312.75
  Hydrophobic surface: 461.887  Hydrophilic surface: 84.615
 
 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:


MMs00574498
CHEMBLOCK-ZINC04727459