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COMGENEX-ZINC06696178

 MMsINC code: MMs01187916
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CCC)C(CC)c1ccccc1
InChI:   InChI=1/C27H39N3O2/c1-7-16-30(27(32)24(8-2)21-12-10-9-11-13-21)19-22-18-23(14-15-25(22)29(5)6)28-26(31)17-20(3)4/h9-15,18,20,24H,7-8,16-17,19H2,1-6H3,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -5.86943  SlogP: 5.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105997  Sterimol/B1: 2.21325  Sterimol/B2: 3.26711  Sterimol/B3: 5.80618
  Sterimol/B4: 10.4352  Sterimol/L: 20.5719 
 
 Surface and Volume Properties
  Accessible surface: 754.706  Positive charged surface: 540.779  Negative charged surface: 213.927  Volume: 469.375
  Hydrophobic surface: 627.174  Hydrophilic surface: 127.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.