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CHEMDIV-ZINC06768479

 MMsINC code: MMs01017924
Type: Neutral
Formula: C19H21N5
SMILES:   n12ncc(c1NC(c1cc(ccc1)C)=C2NC1CCCCC1)C#N
InChI:   InChI=1/C19H21N5/c1-13-6-5-7-14(10-13)17-19(22-16-8-3-2-4-9-16)24-18(23-17)15(11-20)12-21-24/h5-7,10,12,16,22-23H,2-4,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=112.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -4.4952  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109255  Sterimol/B1: 2.2505  Sterimol/B2: 2.38968  Sterimol/B3: 4.97722
  Sterimol/B4: 11.707  Sterimol/L: 13.8336 
 
 Surface and Volume Properties
  Accessible surface: 588.696  Positive charged surface: 402.054  Negative charged surface: 186.642  Volume: 322.125
  Hydrophobic surface: 478.873  Hydrophilic surface: 109.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.