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ASINEX-ZINC04850432

 MMsINC code: MMs00381809
Type: Neutral
Formula: C22H32N6O3
SMILES:   O=C1Nc2c(C=C1CN(C(CCC)c1nnnn1CCOC)CCCO)cc(cc2)C
InChI:   InChI=1/C22H32N6O3/c1-4-6-20(21-24-25-26-28(21)10-12-31-3)27(9-5-11-29)15-18-14-17-13-16(2)7-8-19(17)23-22(18)30/h7-8,13-14,20,29H,4-6,9-12,15H2,1-3H3,(H,23,30)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -3.22697  SlogP: 2.55112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120825  Sterimol/B1: 2.15348  Sterimol/B2: 2.75276  Sterimol/B3: 6.9607
  Sterimol/B4: 9.44125  Sterimol/L: 18.0951 
 
 Surface and Volume Properties
  Accessible surface: 699.918  Positive charged surface: 469.079  Negative charged surface: 197.221  Volume: 420.125
  Hydrophobic surface: 539.361  Hydrophilic surface: 160.557
 
 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


MMs00381810
ASINEX-ZINC04850432