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PUBCHEM-ZINC06026688

 MMsINC code: MMs03501593
Type: Neutral
Formula: C18H19N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccncc1
InChI:   InChI=1/C18H19N3O/c1-2-22-13-3-4-16-15(11-13)14-7-10-20-17(18(14)21-16)12-5-8-19-9-6-12/h3-6,8-9,11,17,20-21H,2,7,10H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -2.63942  SlogP: 3.29217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642086  Sterimol/B1: 3.82754  Sterimol/B2: 3.98839  Sterimol/B3: 4.53922
  Sterimol/B4: 5.49679  Sterimol/L: 16.2248 
 
 Surface and Volume Properties
  Accessible surface: 552.219  Positive charged surface: 412.307  Negative charged surface: 133.971  Volume: 293.75
  Hydrophobic surface: 469.246  Hydrophilic surface: 82.973
 
 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


MMs03501594
PUBCHEM-ZINC06026688