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COMGENEX-ZINC04212920

 MMsINC code: MMs01130752
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCC1
InChI:   InChI=1/C25H33N3O2/c1-4-5-8-19-9-11-20(12-10-19)24(29)27-21-13-14-23(28-15-6-7-16-28)22(17-21)25(30)26-18(2)3/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.65479  SlogP: 5.01987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398581  Sterimol/B1: 2.40672  Sterimol/B2: 5.13834  Sterimol/B3: 5.67106
  Sterimol/B4: 6.69272  Sterimol/L: 21.3643 
 
 Surface and Volume Properties
  Accessible surface: 765.537  Positive charged surface: 543.313  Negative charged surface: 222.225  Volume: 426
  Hydrophobic surface: 625.805  Hydrophilic surface: 139.732
 
 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.