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ASINEX-ZINC04850429

 MMsINC code: MMs00381803
Type: Neutral
Formula: C22H32N6O3
SMILES:   O=C1Nc2c(C=C1CN(C(CC)c1nnnn1CCOC)CCCO)cc(cc2C)C
InChI:   InChI=1/C22H32N6O3/c1-5-19(21-24-25-26-28(21)8-10-31-4)27(7-6-9-29)14-18-13-17-12-15(2)11-16(3)20(17)23-22(18)30/h11-13,19,29H,5-10,14H2,1-4H3,(H,23,30)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=108.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -2.87222  SlogP: 2.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154004  Sterimol/B1: 2.12745  Sterimol/B2: 7.56937  Sterimol/B3: 7.88714
  Sterimol/B4: 8.19673  Sterimol/L: 14.1058 
 
 Surface and Volume Properties
  Accessible surface: 716.612  Positive charged surface: 485.728  Negative charged surface: 197.103  Volume: 419.375
  Hydrophobic surface: 567.303  Hydrophilic surface: 149.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00381804
ASINEX-ZINC04850429