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CHEMDIV-ZINC06799577

 MMsINC code: MMs01028027
Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CCC(CC1)C
InChI:   InChI=1/C16H22N4O2/c1-11-5-7-13(8-6-11)17-15(21)10-20-16(22)14-4-3-9-19(14)12(2)18-20/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,17,21)/t11-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.8243  SlogP: 1.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698678  Sterimol/B1: 2.07219  Sterimol/B2: 3.4624  Sterimol/B3: 4.2067
  Sterimol/B4: 6.85541  Sterimol/L: 17.2214 
 
 Surface and Volume Properties
  Accessible surface: 569.678  Positive charged surface: 383.034  Negative charged surface: 186.644  Volume: 298.875
  Hydrophobic surface: 429.51  Hydrophilic surface: 140.168
 
 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: no related molecules available.