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COMGENEX-ZINC06836231

 MMsINC code: MMs01214894
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)C2CC2c2ccccc2)C(C)C)C)c1C)C
InChI:   InChI=1/C25H32N2O4/c1-14(2)27(24(29)20-13-19(20)18-11-9-8-10-12-18)17(5)23(28)21-15(3)22(25(30)31-7)26(6)16(21)4/h8-12,14,17,19-20H,13H2,1-7H3/t17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.89476  SlogP: 4.39964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966108  Sterimol/B1: 2.77343  Sterimol/B2: 3.12712  Sterimol/B3: 5.1251
  Sterimol/B4: 7.19913  Sterimol/L: 19.5822 
 
 Surface and Volume Properties
  Accessible surface: 683.271  Positive charged surface: 462.594  Negative charged surface: 220.677  Volume: 433.125
  Hydrophobic surface: 563.483  Hydrophilic surface: 119.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.