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CHEMBLOCK-ZINC04722582

 MMsINC code: MMs00573843
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c31-27-24-22-17-10-18-29(22)26(25(24)28(32)30(27)21-15-8-3-9-16-21)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-26H,10,17-18H2/t22-,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -5.60103  SlogP: 4.4709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968814  Sterimol/B1: 3.47329  Sterimol/B2: 4.4009  Sterimol/B3: 6.21079
  Sterimol/B4: 6.99588  Sterimol/L: 17.5158 
 
 Surface and Volume Properties
  Accessible surface: 659.176  Positive charged surface: 408.389  Negative charged surface: 250.787  Volume: 415.875
  Hydrophobic surface: 619.224  Hydrophilic surface: 39.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00573844
CHEMBLOCK-ZINC04722582