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ENAMINE-ZINC03336503

 MMsINC code: MMs01380157
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCC(N(C)C)c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H37N3O2/c1-18(2)23(28-24(30)20-13-15-21(16-14-20)26(3,4)5)25(31)27-17-22(29(6)7)19-11-9-8-10-12-19/h8-16,18,22-23H,17H2,1-7H3,(H,27,31)(H,28,30)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -6.1197  SlogP: 4.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519187  Sterimol/B1: 2.10303  Sterimol/B2: 3.83643  Sterimol/B3: 5.91524
  Sterimol/B4: 7.4558  Sterimol/L: 20.9194 
 
 Surface and Volume Properties
  Accessible surface: 754.205  Positive charged surface: 516.343  Negative charged surface: 237.861  Volume: 449.125
  Hydrophobic surface: 613.649  Hydrophilic surface: 140.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01380158
ENAMINE-ZINC03336503