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ASINEX-ZINC04136202

 MMsINC code: MMs00309797
Type: Neutral
Formula: C22H27N5O
SMILES:   O1CCN(CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)CCC
InChI:   InChI=1/C22H27N5O/c1-2-6-17-15-21(24-9-5-10-26-11-13-28-14-12-26)27-20-8-4-3-7-19(20)25-22(27)18(17)16-23/h3-4,7-8,15,24H,2,5-6,9-14H2,1H3

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Potential Energy
Epot(MMFF94)=102.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -4.69184  SlogP: 3.23748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308312  Sterimol/B1: 2.03486  Sterimol/B2: 2.62743  Sterimol/B3: 3.72225
  Sterimol/B4: 12.8024  Sterimol/L: 17.8016 
 
 Surface and Volume Properties
  Accessible surface: 688.893  Positive charged surface: 485.154  Negative charged surface: 203.738  Volume: 384.5
  Hydrophobic surface: 559.325  Hydrophilic surface: 129.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00309798
ASINEX-ZINC04136202