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CHEMBLOCK-ZINC02513592

 MMsINC code: MMs00532741
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2nc(ccc2)C)cc1
InChI:   InChI=1/C19H23N3O/c1-13-5-4-6-15(21-13)12-20-10-9-17-14(2)22-19-8-7-16(23-3)11-18(17)19/h4-8,11,20,22H,9-10,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -2.7922  SlogP: 2.76081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053462  Sterimol/B1: 2.35698  Sterimol/B2: 4.84941  Sterimol/B3: 5.23229
  Sterimol/B4: 6.45163  Sterimol/L: 17.5847 
 
 Surface and Volume Properties
  Accessible surface: 622.709  Positive charged surface: 447.474  Negative charged surface: 170.94  Volume: 328.875
  Hydrophobic surface: 557.881  Hydrophilic surface: 64.828
 
 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:


MMs00532740
CHEMBLOCK-ZINC02513592