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COMGENEX-ZINC00746355

 MMsINC code: MMs01127078
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(Nc1cc(C(=O)NCC(C)C)c(N2CCC(CC2)C)cc1)c1ccccc1C
InChI:   InChI=1/C25H33N3O2/c1-17(2)16-26-24(29)22-15-20(27-25(30)21-8-6-5-7-19(21)4)9-10-23(22)28-13-11-18(3)12-14-28/h5-10,15,17-18H,11-14,16H2,1-4H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.90245  SlogP: 4.86942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549456  Sterimol/B1: 2.51287  Sterimol/B2: 4.89153  Sterimol/B3: 6.04195
  Sterimol/B4: 7.62278  Sterimol/L: 19.335 
 
 Surface and Volume Properties
  Accessible surface: 731.352  Positive charged surface: 507.783  Negative charged surface: 223.569  Volume: 422.25
  Hydrophobic surface: 613.681  Hydrophilic surface: 117.671
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.