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COMGENEX-ZINC04369910

 MMsINC code: MMs01132955
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N(C)C
InChI:   InChI=1/C25H35N3O2/c1-6-7-8-9-19-10-12-20(13-11-19)24(29)27-21-14-15-23(28(4)5)22(16-21)25(30)26-17-18(2)3/h10-16,18H,6-9,17H2,1-5H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.69396  SlogP: 5.12337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383537  Sterimol/B1: 2.81523  Sterimol/B2: 4.94383  Sterimol/B3: 6.62424
  Sterimol/B4: 6.71439  Sterimol/L: 21.1753 
 
 Surface and Volume Properties
  Accessible surface: 793.686  Positive charged surface: 578.12  Negative charged surface: 215.566  Volume: 437
  Hydrophobic surface: 667.221  Hydrophilic surface: 126.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.