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ENAMINE-ZINC06551088

 MMsINC code: MMs01671485
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(Nc1cc(C)c(cc1)C)CN(CCC(C)C)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H35N3O2/c1-17(2)11-12-28(15-24(29)26-22-9-7-18(3)20(5)13-22)16-25(30)27-23-10-8-19(4)21(6)14-23/h7-10,13-14,17H,11-12,15-16H2,1-6H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.93639  SlogP: 4.84558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858809  Sterimol/B1: 2.63278  Sterimol/B2: 2.64205  Sterimol/B3: 5.43117
  Sterimol/B4: 11.4373  Sterimol/L: 19.5012 
 
 Surface and Volume Properties
  Accessible surface: 790.871  Positive charged surface: 529.57  Negative charged surface: 261.301  Volume: 433.125
  Hydrophobic surface: 682.3  Hydrophilic surface: 108.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01671486
ENAMINE-ZINC06551088