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COMGENEX-ZINC04630105

 MMsINC code: MMs01152401
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)CCCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C25H33N3O2/c1-4-5-10-24(29)27-21-11-12-23(22(15-21)25(30)26-16-18(2)3)28-14-13-19-8-6-7-9-20(19)17-28/h6-9,11-12,15,18H,4-5,10,13-14,16-17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.5826  SlogP: 5.03017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068994  Sterimol/B1: 3.64307  Sterimol/B2: 4.84704  Sterimol/B3: 4.96606
  Sterimol/B4: 8.54251  Sterimol/L: 20.8062 
 
 Surface and Volume Properties
  Accessible surface: 745.245  Positive charged surface: 530.708  Negative charged surface: 214.536  Volume: 424.25
  Hydrophobic surface: 616.459  Hydrophilic surface: 128.786
 
 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.