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PUBCHEM-ZINC06268688

 MMsINC code: MMs03649510
Type: Neutral
Formula: C18H19N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccncc1C
InChI:   InChI=1/C18H19N3O/c1-11-10-19-7-5-13(11)17-18-14(6-8-20-17)15-9-12(22-2)3-4-16(15)21-18/h3-5,7,9-10,17,20-21H,6,8H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -2.47268  SlogP: 3.21049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106456  Sterimol/B1: 2.25402  Sterimol/B2: 2.88843  Sterimol/B3: 6.24748
  Sterimol/B4: 7.45572  Sterimol/L: 14.97 
 
 Surface and Volume Properties
  Accessible surface: 526.435  Positive charged surface: 398.341  Negative charged surface: 122.34  Volume: 291.625
  Hydrophobic surface: 475.016  Hydrophilic surface: 51.419
 
 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


MMs03649511
PUBCHEM-ZINC06268688