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COMGENEX-ZINC06835715

 MMsINC code: MMs01214457
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30N2O3/c1-15(2)16(3)26-24(27)13-19(17-10-11-22(28-4)23(12-17)29-5)20-14-25-21-9-7-6-8-18(20)21/h6-12,14-16,19,25H,13H2,1-5H3,(H,26,27)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.56548  SlogP: 4.8678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185673  Sterimol/B1: 4.03591  Sterimol/B2: 4.30739  Sterimol/B3: 5.93794
  Sterimol/B4: 8.77152  Sterimol/L: 17.5011 
 
 Surface and Volume Properties
  Accessible surface: 711.492  Positive charged surface: 511.153  Negative charged surface: 197.341  Volume: 399.875
  Hydrophobic surface: 582.453  Hydrophilic surface: 129.039
 
 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: no related molecules available.