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PUBCHEM-ZINC06238144

 MMsINC code: MMs03629633
Type: Neutral
Formula: C18H22N4O3
SMILES:   OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H22N4O3/c23-11-16(18(25)20-12-6-2-1-3-7-12)22-17(24)15-10-19-13-8-4-5-9-14(13)21-15/h4-5,8-10,12,16,23H,1-3,6-7,11H2,(H,20,25)(H,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -2.4243  SlogP: 1.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498758  Sterimol/B1: 3.30328  Sterimol/B2: 3.4234  Sterimol/B3: 4.64883
  Sterimol/B4: 6.46543  Sterimol/L: 18.3905 
 
 Surface and Volume Properties
  Accessible surface: 609.129  Positive charged surface: 428.848  Negative charged surface: 180.282  Volume: 325.5
  Hydrophobic surface: 455.049  Hydrophilic surface: 154.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.