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COMGENEX-ZINC04515384

 MMsINC code: MMs01144285
Type: Neutral
Formula: C28H30N2O2
SMILES:   o1cccc1CN(Cc1n(ccc1)Cc1ccc(cc1)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-3-27(24-9-5-4-6-10-24)28(31)30(21-26-12-8-18-32-26)20-25-11-7-17-29(25)19-23-15-13-22(2)14-16-23/h4-18,27H,3,19-21H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.22282  SlogP: 6.95962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31113  Sterimol/B1: 2.41191  Sterimol/B2: 5.5395  Sterimol/B3: 5.84362
  Sterimol/B4: 8.41242  Sterimol/L: 14.7386 
 
 Surface and Volume Properties
  Accessible surface: 709.709  Positive charged surface: 404.177  Negative charged surface: 305.532  Volume: 444.125
  Hydrophobic surface: 643.415  Hydrophilic surface: 66.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.