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CHEMBRIDGE-ZINC04821093

 MMsINC code: MMs00793270
Type: Neutral
Formula: C24H34N2O2
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)CCCC)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C24H34N2O2/c1-3-4-5-17-6-8-21(9-7-17)26-22(27)16(2)25-23(28)24-13-18-10-19(14-24)12-20(11-18)15-24/h6-9,16,18-20H,3-5,10-15H2,1-2H3,(H,25,28)(H,26,27)/t16-,18-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -7.5042  SlogP: 4.68877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047201  Sterimol/B1: 2.27194  Sterimol/B2: 2.70594  Sterimol/B3: 5.06286
  Sterimol/B4: 7.74417  Sterimol/L: 20.1828 
 
 Surface and Volume Properties
  Accessible surface: 698.762  Positive charged surface: 506.799  Negative charged surface: 191.963  Volume: 399.5
  Hydrophobic surface: 597.05  Hydrophilic surface: 101.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.