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COMGENEX-ZINC04346482

 MMsINC code: MMs01131706
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N(C)C
InChI:   InChI=1/C26H35N3O2/c1-26(2,3)19-13-11-18(12-14-19)24(30)28-21-15-16-23(29(4)5)22(17-21)25(31)27-20-9-7-6-8-10-20/h11-17,20H,6-10H2,1-5H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.91913  SlogP: 5.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454352  Sterimol/B1: 2.85005  Sterimol/B2: 4.46151  Sterimol/B3: 4.79805
  Sterimol/B4: 8.48835  Sterimol/L: 18.3466 
 
 Surface and Volume Properties
  Accessible surface: 757.922  Positive charged surface: 554.767  Negative charged surface: 203.154  Volume: 439.125
  Hydrophobic surface: 649.064  Hydrophilic surface: 108.858
 
 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.