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COMGENEX-ZINC04562038

 MMsINC code: MMs01146629
Type: Neutral
Formula: C27H36N4O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C27H36N4O/c1-6-30(7-2)17-11-12-22(5)28-27(32)26-19-24(23-13-9-8-10-14-23)29-31(26)25-16-15-20(3)18-21(25)4/h8-10,13-16,18-19,22H,6-7,11-12,17H2,1-5H3,(H,28,32)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.612 g/mol  logS: -6.15047  SlogP: 5.39644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224589  Sterimol/B1: 2.4467  Sterimol/B2: 3.426  Sterimol/B3: 7.65749
  Sterimol/B4: 10.5574  Sterimol/L: 18.2698 
 
 Surface and Volume Properties
  Accessible surface: 740.769  Positive charged surface: 476.931  Negative charged surface: 263.838  Volume: 459.25
  Hydrophobic surface: 638.342  Hydrophilic surface: 102.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01146630
COMGENEX-ZINC04562038