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COMGENEX-ZINC00746606

 MMsINC code: MMs01127138
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C26H27N3O2/c1-19(20-10-4-2-5-11-20)27-26(31)23-18-22(14-15-24(23)29-16-8-9-17-29)28-25(30)21-12-6-3-7-13-21/h2-7,10-15,18-19H,8-9,16-17H2,1H3,(H,27,31)(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.0759  SlogP: 5.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672586  Sterimol/B1: 2.0345  Sterimol/B2: 5.55508  Sterimol/B3: 6.58868
  Sterimol/B4: 9.32755  Sterimol/L: 16.7958 
 
 Surface and Volume Properties
  Accessible surface: 728.739  Positive charged surface: 453.989  Negative charged surface: 274.75  Volume: 414.375
  Hydrophobic surface: 635.425  Hydrophilic surface: 93.314
 
 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.