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COMGENEX-ZINC04630493

 MMsINC code: MMs01152678
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C27H37N3O2/c1-5-7-10-20(6-2)26(31)29-23-13-14-25(24(17-23)27(32)28-19(3)4)30-16-15-21-11-8-9-12-22(21)18-30/h8-9,11-14,17,19-20H,5-7,10,15-16,18H2,1-4H3,(H,28,32)(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.73848  SlogP: 5.80877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675736  Sterimol/B1: 3.38094  Sterimol/B2: 4.60227  Sterimol/B3: 5.6006
  Sterimol/B4: 8.44335  Sterimol/L: 21.438 
 
 Surface and Volume Properties
  Accessible surface: 806.257  Positive charged surface: 559.483  Negative charged surface: 246.774  Volume: 456.125
  Hydrophobic surface: 665.11  Hydrophilic surface: 141.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.