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PUBCHEM-ZINC06024821

 MMsINC code: MMs03499841
Type: Neutral
Formula: C17H22N4O3
SMILES:   O(C(=O)C(NC(=O)NCCCn1ccnc1)Cc1ccccc1)C
InChI:   InChI=1/C17H22N4O3/c1-24-16(22)15(12-14-6-3-2-4-7-14)20-17(23)19-8-5-10-21-11-9-18-13-21/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3,(H2,19,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.33621  SlogP: 1.62307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551646  Sterimol/B1: 2.04699  Sterimol/B2: 3.36329  Sterimol/B3: 3.5003
  Sterimol/B4: 10.9168  Sterimol/L: 16.7142 
 
 Surface and Volume Properties
  Accessible surface: 634.17  Positive charged surface: 462.448  Negative charged surface: 171.721  Volume: 326.25
  Hydrophobic surface: 517.066  Hydrophilic surface: 117.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.