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IFLAB-ZINC03156104

 MMsINC code: MMs02005261
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C(C(=O)NCCCN(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H19N3O2/c1-18(2)9-5-8-16-15(20)14(19)12-10-17-13-7-4-3-6-11(12)13/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.25192  SlogP: 1.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147513  Sterimol/B1: 2.37776  Sterimol/B2: 3.71336  Sterimol/B3: 3.77503
  Sterimol/B4: 4.69455  Sterimol/L: 18.7871 
 
 Surface and Volume Properties
  Accessible surface: 539.776  Positive charged surface: 381.212  Negative charged surface: 152.097  Volume: 272.875
  Hydrophobic surface: 416.305  Hydrophilic surface: 123.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02005262
IFLAB-ZINC03156104