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COMGENEX-ZINC06766121

 MMsINC code: MMs01201616
Type: Neutral
Formula: C25H29N3O3
SMILES:   o1cccc1C(=O)N(C(C)(C)C)CC(=O)N1CCn2c(ccc2)C1c1ccccc1C
InChI:   InChI=1/C25H29N3O3/c1-18-9-5-6-10-19(18)23-20-11-7-13-26(20)14-15-27(23)22(29)17-28(25(2,3)4)24(30)21-12-8-16-31-21/h5-13,16,23H,14-15,17H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.87351  SlogP: 4.62392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222912  Sterimol/B1: 2.73066  Sterimol/B2: 3.59691  Sterimol/B3: 7.14854
  Sterimol/B4: 7.75561  Sterimol/L: 16.3217 
 
 Surface and Volume Properties
  Accessible surface: 651.07  Positive charged surface: 408.647  Negative charged surface: 242.423  Volume: 413.625
  Hydrophobic surface: 560.108  Hydrophilic surface: 90.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.