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PUBCHEM-ZINC06223437

 MMsINC code: MMs03618496
Type: Neutral
Formula: C18H19N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ncccc1
InChI:   InChI=1/C18H19N3O/c1-2-22-12-6-7-15-14(11-12)13-8-10-20-18(17(13)21-15)16-5-3-4-9-19-16/h3-7,9,11,18,20-21H,2,8,10H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -2.79234  SlogP: 3.29217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577658  Sterimol/B1: 3.72088  Sterimol/B2: 3.74208  Sterimol/B3: 4.22706
  Sterimol/B4: 5.84382  Sterimol/L: 16.833 
 
 Surface and Volume Properties
  Accessible surface: 557.802  Positive charged surface: 392.294  Negative charged surface: 159.568  Volume: 295
  Hydrophobic surface: 484.626  Hydrophilic surface: 73.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03618497
PUBCHEM-ZINC06223437