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ASINEX-ZINC04850430

 MMsINC code: MMs00381806
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4911 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: 0.11824  Sterimol/B1: 2.53133  Sterimol/B2: 2.91297  Sterimol/B3: 6.88332
  Sterimol/B4: 7.91799  Sterimol/L: 17.8527 
 
 Surface and Volume Properties
  Accessible surface: 709.798  Positive charged surface: 473.536  Negative charged surface: 202.258  Volume: 430.375
  Hydrophobic surface: 551.034  Hydrophilic surface: 158.764
 
 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:


MMs00381805
ASINEX-ZINC04850430