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PUBCHEM-ZINC06294240

 MMsINC code: MMs03662012
Type: Neutral
Formula: C22H32N4O3
SMILES:   O(CCOC)Cn1ccnc1C1CCN(CC1)C(=O)c1ncc(cc1)CCCC
InChI:   InChI=1/C22H32N4O3/c1-3-4-5-18-6-7-20(24-16-18)22(27)25-11-8-19(9-12-25)21-23-10-13-26(21)17-29-15-14-28-2/h6-7,10,13,16,19H,3-5,8-9,11-12,14-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -2.60307  SlogP: 3.52737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523544  Sterimol/B1: 2.11511  Sterimol/B2: 4.67055  Sterimol/B3: 4.73773
  Sterimol/B4: 8.7594  Sterimol/L: 22.6768 
 
 Surface and Volume Properties
  Accessible surface: 760.399  Positive charged surface: 614.869  Negative charged surface: 145.53  Volume: 407.625
  Hydrophobic surface: 649.515  Hydrophilic surface: 110.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.