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ASINEX-ZINC04850429

 MMsINC code: MMs00381804
Type: Ionized
Formula: C22H33N6O3+
SMILES:   O=C1Nc2c(C=C1C[NH+](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)/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=37.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.545 g/mol  logS: -2.84783  SlogP: 1.05234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172741  Sterimol/B1: 1.969  Sterimol/B2: 7.18229  Sterimol/B3: 7.65579
  Sterimol/B4: 7.86519  Sterimol/L: 16.8912 
 
 Surface and Volume Properties
  Accessible surface: 741.585  Positive charged surface: 510.294  Negative charged surface: 197.089  Volume: 430.25
  Hydrophobic surface: 584.721  Hydrophilic surface: 156.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00381803
ASINEX-ZINC04850429