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PUBCHEM-ZINC06257073

 MMsINC code: MMs03642653
Type: Neutral
Formula: C18H19N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1ncccc1C
InChI:   InChI=1/C18H19N3O/c1-11-4-3-8-19-16(11)18-17-13(7-9-20-18)14-10-12(22-2)5-6-15(14)21-17/h3-6,8,10,18,20-21H,7,9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -2.6256  SlogP: 3.21049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112437  Sterimol/B1: 1.969  Sterimol/B2: 3.42227  Sterimol/B3: 6.51791
  Sterimol/B4: 6.78649  Sterimol/L: 15.2202 
 
 Surface and Volume Properties
  Accessible surface: 536.766  Positive charged surface: 392.189  Negative charged surface: 139.387  Volume: 291.125
  Hydrophobic surface: 484.63  Hydrophilic surface: 52.136
 
 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


MMs03642654
PUBCHEM-ZINC06257073