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ENAMINE-ZINC04647180

MMsINC code: MMs01550790

Type: Neutral
Formula: C24H36N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C24H36N2O/c1-16-6-11-21-19(14-16)20-15-25(5)13-12-22(20)26(21)23(27)17-7-9-18(10-8-17)24(2,3)4/h6,11,14,17-18,20,22H,7-10,12-13,15H2,1-5H3/t17-,18+,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.565 g/mol  logS: -6.17723  SlogP: 4.98182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166391  Sterimol/B1: 2.40887  Sterimol/B2: 3.36344  Sterimol/B3: 5.88032
  Sterimol/B4: 10.46  Sterimol/L: 14.3617 
 
 Surface and Volume Properties
  Accessible surface: 622.672  Positive charged surface: 475.877  Negative charged surface: 146.795  Volume: 389.5
  Hydrophobic surface: 558.944  Hydrophilic surface: 63.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01550791
ENAMINE-ZINC04647180