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COMGENEX-ZINC06705333

 MMsINC code: MMs01189195
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCCc1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-3-32-27-18-10-17-25-24(27)20-26(28(31)29-21(2)23-15-8-5-9-16-23)30(25)19-11-14-22-12-6-4-7-13-22/h4-10,12-13,15-18,20-21H,3,11,14,19H2,1-2H3,(H,29,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.37168  SlogP: 6.52567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14498  Sterimol/B1: 2.54869  Sterimol/B2: 3.13624  Sterimol/B3: 5.92081
  Sterimol/B4: 12.5086  Sterimol/L: 16.0672 
 
 Surface and Volume Properties
  Accessible surface: 788.722  Positive charged surface: 480.243  Negative charged surface: 302.454  Volume: 445
  Hydrophobic surface: 719.969  Hydrophilic surface: 68.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.