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ASINEX-ZINC04848035

 MMsINC code: MMs00378414
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(CCC)c1nnnn1C(C)(C)C)CCO)c(cc(c2)C)C
InChI:   InChI=1/C23H34N6O2/c1-7-8-20(21-25-26-27-29(21)23(4,5)6)28(9-10-30)14-17-13-18-16(3)11-15(2)12-19(18)24-22(17)31/h11-13,20,30H,7-10,14H2,1-6H3,(H,24,31)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=123.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -4.33811  SlogP: 3.62314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377796  Sterimol/B1: 2.01456  Sterimol/B2: 5.25017  Sterimol/B3: 6.04053
  Sterimol/B4: 8.13241  Sterimol/L: 14.8256 
 
 Surface and Volume Properties
  Accessible surface: 658.179  Positive charged surface: 433.479  Negative charged surface: 192.297  Volume: 425.5
  Hydrophobic surface: 481.834  Hydrophilic surface: 176.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00378415
ASINEX-ZINC04848035