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CHEMDIV-ZINC06797296

 MMsINC code: MMs01025801
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCN1C(CCCC1C)C
InChI:   InChI=1/C22H29N5O2/c1-16-7-3-8-17(2)25(16)14-6-12-23-20(28)15-27-21-18(9-4-11-24-21)26-13-5-10-19(26)22(27)29/h4-5,9-11,13,16-17H,3,6-8,12,14-15H2,1-2H3,(H,23,28)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -2.65131  SlogP: 2.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380732  Sterimol/B1: 2.6568  Sterimol/B2: 2.99823  Sterimol/B3: 4.1594
  Sterimol/B4: 8.13696  Sterimol/L: 19.3633 
 
 Surface and Volume Properties
  Accessible surface: 684.68  Positive charged surface: 466.021  Negative charged surface: 218.659  Volume: 392.25
  Hydrophobic surface: 529.91  Hydrophilic surface: 154.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01025802
CHEMDIV-ZINC06797296