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CHEMDIV-ZINC05051367

 MMsINC code: MMs00983529
Type: Ionized
Formula: C22H28N7O+
SMILES:   O=C(N)C1([NH+]2CCCCC2)CCN(CC1)C1=Nn2c(nnc2-c2ccccc2)C=C1
InChI:   InChI=1/C22H27N7O/c23-21(30)22(28-13-5-2-6-14-28)11-15-27(16-12-22)19-10-9-18-24-25-20(29(18)26-19)17-7-3-1-4-8-17/h1,3-4,7-10H,2,5-6,11-16H2,(H2,23,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.514 g/mol  logS: -4.75495  SlogP: 0.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127147  Sterimol/B1: 2.51179  Sterimol/B2: 3.72659  Sterimol/B3: 5.43849
  Sterimol/B4: 9.60678  Sterimol/L: 15.1434 
 
 Surface and Volume Properties
  Accessible surface: 668.928  Positive charged surface: 446.341  Negative charged surface: 222.587  Volume: 399
  Hydrophobic surface: 511.713  Hydrophilic surface: 157.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00983528
CHEMDIV-ZINC05051367