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COMGENEX-ZINC00746346

 MMsINC code: MMs01127074
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H33N3O2/c1-18(2)17-26-25(30)22-16-21(27-24(29)15-20-7-5-4-6-8-20)9-10-23(22)28-13-11-19(3)12-14-28/h4-10,16,18-19H,11-15,17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.49  SlogP: 4.48987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660021  Sterimol/B1: 2.09716  Sterimol/B2: 3.76428  Sterimol/B3: 4.16379
  Sterimol/B4: 12.6193  Sterimol/L: 18.0784 
 
 Surface and Volume Properties
  Accessible surface: 754.864  Positive charged surface: 535.794  Negative charged surface: 219.069  Volume: 424.625
  Hydrophobic surface: 619.521  Hydrophilic surface: 135.343
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.