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IBS-ZINC05346455

 MMsINC code: MMs01941996
Type: Neutral
Formula: C21H24N4O3
SMILES:   o1c2ncnc(NCCCN(CC)CC)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C21H24N4O3/c1-3-25(4-2)11-7-10-22-20-18-17(15-8-5-12-26-15)19(16-9-6-13-27-16)28-21(18)24-14-23-20/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=39.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -7.31583  SlogP: 4.8866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405498  Sterimol/B1: 2.22914  Sterimol/B2: 5.15245  Sterimol/B3: 6.05874
  Sterimol/B4: 6.23153  Sterimol/L: 18.6745 
 
 Surface and Volume Properties
  Accessible surface: 678.231  Positive charged surface: 459.688  Negative charged surface: 212.603  Volume: 375.125
  Hydrophobic surface: 525.074  Hydrophilic surface: 153.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01941997
IBS-ZINC05346455