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COMGENEX-ZINC04418091

 MMsINC code: MMs01137605
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NCCC)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C26H35N3O2/c1-5-15-27-25(31)22-18-21(13-14-23(22)29-16-7-6-8-17-29)28-24(30)19-9-11-20(12-10-19)26(2,3)4/h9-14,18H,5-8,15-17H2,1-4H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.73112  SlogP: 5.3665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333581  Sterimol/B1: 2.43348  Sterimol/B2: 3.39145  Sterimol/B3: 3.88349
  Sterimol/B4: 11.6977  Sterimol/L: 20.2002 
 
 Surface and Volume Properties
  Accessible surface: 770.353  Positive charged surface: 545.783  Negative charged surface: 224.571  Volume: 439.625
  Hydrophobic surface: 627.333  Hydrophilic surface: 143.02
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.