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COMGENEX-ZINC00738543

 MMsINC code: MMs01126121
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1)CC(C)(C)C
InChI:   InChI=1/C26H35N3O2/c1-5-23(20-9-7-6-8-10-20)25(31)27-21-11-13-22(14-12-21)28-15-17-29(18-16-28)24(30)19-26(2,3)4/h6-14,23H,5,15-19H2,1-4H3,(H,27,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.03095  SlogP: 4.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375812  Sterimol/B1: 2.58939  Sterimol/B2: 3.42618  Sterimol/B3: 4.78436
  Sterimol/B4: 7.32168  Sterimol/L: 21.4052 
 
 Surface and Volume Properties
  Accessible surface: 755.357  Positive charged surface: 526.302  Negative charged surface: 229.055  Volume: 440.25
  Hydrophobic surface: 629.093  Hydrophilic surface: 126.264
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.