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COMGENEX-ZINC00746718

 MMsINC code: MMs01127158
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H33N3O2/c1-4-8-24(29)27-21-11-12-23(28-15-13-18(2)14-16-28)22(17-21)25(30)26-19(3)20-9-6-5-7-10-20/h5-7,9-12,17-19H,4,8,13-16H2,1-3H3,(H,26,30)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.74934  SlogP: 5.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662239  Sterimol/B1: 2.96766  Sterimol/B2: 3.634  Sterimol/B3: 4.30914
  Sterimol/B4: 10.6974  Sterimol/L: 18.4436 
 
 Surface and Volume Properties
  Accessible surface: 735.136  Positive charged surface: 519.194  Negative charged surface: 215.942  Volume: 424
  Hydrophobic surface: 606.942  Hydrophilic surface: 128.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.