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MAYBRIDGE-ZINC00155132

 MMsINC code: MMs02142804
Type: Neutral
Formula: C15H19N3O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCCN(C)C)c1C
InChI:   InChI=1/C15H19N3O2/c1-11-13(15(19)16-9-10-18(2)3)14(17-20-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.78382  SlogP: 1.94142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604265  Sterimol/B1: 2.2987  Sterimol/B2: 3.17276  Sterimol/B3: 3.64118
  Sterimol/B4: 10.1774  Sterimol/L: 14.4296 
 
 Surface and Volume Properties
  Accessible surface: 534.037  Positive charged surface: 351.267  Negative charged surface: 182.771  Volume: 275
  Hydrophobic surface: 466.274  Hydrophilic surface: 67.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02142805
MAYBRIDGE-ZINC00155132