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IBS-ZINC05347314

 MMsINC code: MMs01942430
Type: Neutral
Formula: C24H26N4O3
SMILES:   o1c2ncnc(NCCN(C)C)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H26N4O3/c1-28(2)14-13-25-23-21-20(16-5-9-18(29-3)10-6-16)22(31-24(21)27-15-26-23)17-7-11-19(30-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=107.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -7.4255  SlogP: 4.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532556  Sterimol/B1: 3.26235  Sterimol/B2: 3.96242  Sterimol/B3: 5.88551
  Sterimol/B4: 8.58981  Sterimol/L: 18.7234 
 
 Surface and Volume Properties
  Accessible surface: 711.437  Positive charged surface: 574.275  Negative charged surface: 132.314  Volume: 410
  Hydrophobic surface: 591.539  Hydrophilic surface: 119.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01942431
IBS-ZINC05347314