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CHEMDIV-ZINC06799576

 MMsINC code: MMs01028026
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C19H20N4O2/c1-13-21-23(19(25)17-10-5-11-22(13)17)12-18(24)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-3,5-6,8,10-11,16H,4,7,9,12H2,1H3,(H,20,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.5067  SlogP: 2.41467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516585  Sterimol/B1: 2.4338  Sterimol/B2: 2.5412  Sterimol/B3: 4.71733
  Sterimol/B4: 7.84772  Sterimol/L: 15.6803 
 
 Surface and Volume Properties
  Accessible surface: 585.422  Positive charged surface: 361.674  Negative charged surface: 223.747  Volume: 320.625
  Hydrophobic surface: 474.612  Hydrophilic surface: 110.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.