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ASINEX-ZINC04847485

 MMsINC code: MMs00377449
Type: Neutral
Formula: C22H32N6O2
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(C(CC)c1nnnn1C(C)(C)C)CCO)C
InChI:   InChI=1/C22H32N6O2/c1-7-19(20-24-25-26-28(20)22(4,5)6)27(8-9-29)13-17-12-16-10-14(2)15(3)11-18(16)23-21(17)30/h10-12,19,29H,7-9,13H2,1-6H3,(H,23,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=178.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -3.82289  SlogP: 3.23304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290234  Sterimol/B1: 2.43566  Sterimol/B2: 5.70485  Sterimol/B3: 5.71031
  Sterimol/B4: 7.59512  Sterimol/L: 14.0818 
 
 Surface and Volume Properties
  Accessible surface: 615.893  Positive charged surface: 402.645  Negative charged surface: 180.236  Volume: 403.5
  Hydrophobic surface: 454.797  Hydrophilic surface: 161.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00377450
ASINEX-ZINC04847485