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ENAMINE-ZINC05525124

 MMsINC code: MMs01620273
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C24H30N2O2/c1-4-5-14-28-19-9-7-18(8-10-19)24(27)26-22-11-6-17(2)15-20(22)21-16-25(3)13-12-23(21)26/h6-11,15,21,23H,4-5,12-14,16H2,1-3H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.12431  SlogP: 4.62202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396995  Sterimol/B1: 2.65652  Sterimol/B2: 4.13394  Sterimol/B3: 5.82682
  Sterimol/B4: 5.91971  Sterimol/L: 19.8909 
 
 Surface and Volume Properties
  Accessible surface: 682.057  Positive charged surface: 504.456  Negative charged surface: 177.601  Volume: 388.625
  Hydrophobic surface: 623.249  Hydrophilic surface: 58.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01620274
ENAMINE-ZINC05525124