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COMGENEX-ZINC06838921

 MMsINC code: MMs01216816
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)CN(C(=O)C(CC)c2ccccc2)C2CC2)c1C)CC
InChI:   InChI=1/C25H32N2O4/c1-6-20(18-11-9-8-10-12-18)24(29)27(19-13-14-19)15-21(28)22-16(3)23(25(30)31-7-2)26(5)17(22)4/h8-12,19-20H,6-7,13-15H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.52806  SlogP: 4.54534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119018  Sterimol/B1: 2.11725  Sterimol/B2: 3.3206  Sterimol/B3: 6.86044
  Sterimol/B4: 8.94995  Sterimol/L: 18.5721 
 
 Surface and Volume Properties
  Accessible surface: 715.583  Positive charged surface: 481.347  Negative charged surface: 234.236  Volume: 437.625
  Hydrophobic surface: 573.907  Hydrophilic surface: 141.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.