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CHEMDIV-ZINC06936207

 MMsINC code: MMs01064724
Type: Neutral
Formula: C22H34N6O2
SMILES:   O(C(C)C)CCCNC(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H34N6O2/c1-16(2)30-13-7-10-23-22(29)17-8-6-11-27(14-17)20-19-21(25-15-24-20)28-12-5-3-4-9-18(28)26-19/h15-17H,3-14H2,1-2H3,(H,23,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -3.70588  SlogP: 2.96677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213422  Sterimol/B1: 2.43033  Sterimol/B2: 4.24827  Sterimol/B3: 4.82096
  Sterimol/B4: 5.58871  Sterimol/L: 24.1326 
 
 Surface and Volume Properties
  Accessible surface: 753.733  Positive charged surface: 615.246  Negative charged surface: 138.486  Volume: 414.375
  Hydrophobic surface: 590.918  Hydrophilic surface: 162.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.