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ASINEX-ZINC04847491

 MMsINC code: MMs00377462
Type: Ionized
Formula: C22H33N6O3+
SMILES:   O=C1Nc2cc(C)c(cc2C=C1C[NH+](C(CC)c1nnnn1CCOC)CCCO)C
InChI:   InChI=1/C22H32N6O3/c1-5-20(21-24-25-26-28(21)8-10-31-4)27(7-6-9-29)14-18-13-17-11-15(2)16(3)12-19(17)23-22(18)30/h11-13,20,29H,5-10,14H2,1-4H3,(H,23,30)/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.545 g/mol  logS: -3.16128  SlogP: 1.05234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103414  Sterimol/B1: 2.20406  Sterimol/B2: 2.47236  Sterimol/B3: 6.92185
  Sterimol/B4: 7.93434  Sterimol/L: 18.6613 
 
 Surface and Volume Properties
  Accessible surface: 712.379  Positive charged surface: 474.123  Negative charged surface: 204.066  Volume: 431.125
  Hydrophobic surface: 545.112  Hydrophilic surface: 167.267
 
 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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MMs00377461
ASINEX-ZINC04847491