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COMGENEX-ZINC00749525

 MMsINC code: MMs01127516
Type: Neutral
Formula: C25H41N3O2
SMILES:   O=C(N(CC)CC)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1N1CCCCC1
InChI:   InChI=1/C25H41N3O2/c1-7-27(8-2)24(30)21-17-20(12-13-22(21)28-14-10-9-11-15-28)26-23(29)16-19(3)18-25(4,5)6/h12-13,17,19H,7-11,14-16,18H2,1-6H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.622 g/mol  logS: -6.26354  SlogP: 5.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811201  Sterimol/B1: 2.43494  Sterimol/B2: 2.92005  Sterimol/B3: 6.13639
  Sterimol/B4: 9.29195  Sterimol/L: 19.8325 
 
 Surface and Volume Properties
  Accessible surface: 746.749  Positive charged surface: 554.682  Negative charged surface: 192.068  Volume: 447.375
  Hydrophobic surface: 581.033  Hydrophilic surface: 165.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.