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IBS-ZINC05302940

 MMsINC code: MMs01937302
Type: Neutral
Formula: C21H27N5O
SMILES:   OCCN1CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C21H27N5O/c1-2-6-18-15-20(25-11-9-24(10-12-25)13-14-27)26-21(23-18)19(16-22-26)17-7-4-3-5-8-17/h3-5,7-8,15-16,27H,2,6,9-14H2,1H3

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Potential Energy
Epot(MMFF94)=160.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.15081  SlogP: 2.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040043  Sterimol/B1: 2.07689  Sterimol/B2: 2.938  Sterimol/B3: 3.69685
  Sterimol/B4: 9.86367  Sterimol/L: 18.4228 
 
 Surface and Volume Properties
  Accessible surface: 667.447  Positive charged surface: 511.355  Negative charged surface: 156.092  Volume: 369.75
  Hydrophobic surface: 563.993  Hydrophilic surface: 103.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01937303
IBS-ZINC05302940