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ANALYTICONDISCOVERY-ZINC05434148

 MMsINC code: MMs00038038
Type: Neutral
Formula: C22H25N7O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)c1nccnc1
InChI:   InChI=1/C22H25N7O4/c30-19-16(7-4-8-25-19)27-20(31)18-14-28(22(33)26-15-5-2-1-3-6-15)11-12-29(18)21(32)17-13-23-9-10-24-17/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2,(H,25,30)(H,26,33)(H,27,31)/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=200.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.487 g/mol  logS: -1.83968  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467433  Sterimol/B1: 2.7911  Sterimol/B2: 2.88155  Sterimol/B3: 4.03349
  Sterimol/B4: 12.1869  Sterimol/L: 18.0161 
 
 Surface and Volume Properties
  Accessible surface: 719.379  Positive charged surface: 536.828  Negative charged surface: 182.551  Volume: 411.125
  Hydrophobic surface: 558.787  Hydrophilic surface: 160.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.