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COMGENEX-ZINC06708620

 MMsINC code: MMs01190154
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(CC)C)C(CC)c1ccccc1
InChI:   InChI=1/C26H37N3O2/c1-7-19(4)29(26(31)23(8-2)20-13-11-10-12-14-20)18-21-17-22(27-25(30)9-3)15-16-24(21)28(5)6/h10-17,19,23H,7-9,18H2,1-6H3,(H,27,30)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.1662  SlogP: 5.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143549  Sterimol/B1: 2.09237  Sterimol/B2: 2.64863  Sterimol/B3: 7.38699
  Sterimol/B4: 8.57286  Sterimol/L: 19.2123 
 
 Surface and Volume Properties
  Accessible surface: 696.17  Positive charged surface: 504.686  Negative charged surface: 191.485  Volume: 446
  Hydrophobic surface: 583.544  Hydrophilic surface: 112.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.