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NCID-ZINC01749388

 MMsINC code: MMs02361694
Type: Neutral
Formula: C25H23N5O3
SMILES:   O(Cc1ccccc1)c1cc(cc(OCc2ccccc2)c1)C(=O)Nc1c(ncnc1N)N
InChI:   InChI=1/C25H23N5O3/c26-23-22(24(27)29-16-28-23)30-25(31)19-11-20(32-14-17-7-3-1-4-8-17)13-21(12-19)33-15-18-9-5-2-6-10-18/h1-13,16H,14-15H2,(H,30,31)(H4,26,27,28,29)

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Potential Energy
Epot(MMFF94)=127.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -5.95857  SlogP: 4.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104322  Sterimol/B1: 2.28237  Sterimol/B2: 4.49079  Sterimol/B3: 4.57271
  Sterimol/B4: 14.2961  Sterimol/L: 18.5921 
 
 Surface and Volume Properties
  Accessible surface: 772.81  Positive charged surface: 472.84  Negative charged surface: 299.97  Volume: 418.625
  Hydrophobic surface: 529.739  Hydrophilic surface: 243.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.