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NCID-ZINC05498593

 MMsINC code: MMs02468337
Type: Neutral
Formula: C24H30N2O2
SMILES:   OC1(CC(CC1NCc1ccccc1)/C(=C\C)/CO)C(=C)c1ccccc1N
InChI:   InChI=1/C24H30N2O2/c1-3-19(16-27)20-13-23(26-15-18-9-5-4-6-10-18)24(28,14-20)17(2)21-11-7-8-12-22(21)25/h3-12,20,23,26-28H,2,13-16,25H2,1H3/b19-3-/t20-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -3.85998  SlogP: 3.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194912  Sterimol/B1: 2.54336  Sterimol/B2: 4.76972  Sterimol/B3: 6.46568
  Sterimol/B4: 7.7953  Sterimol/L: 15.4913 
 
 Surface and Volume Properties
  Accessible surface: 657.25  Positive charged surface: 420.65  Negative charged surface: 236.599  Volume: 393.125
  Hydrophobic surface: 481.699  Hydrophilic surface: 175.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02468338
NCID-ZINC05498593