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CHEMBLOCK-ZINC04722583

 MMsINC code: MMs00573845
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)=205.428 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: 0.104323  Sterimol/B1: 2.46299  Sterimol/B2: 3.74053  Sterimol/B3: 3.75758
  Sterimol/B4: 10.5362  Sterimol/L: 17.286 
 
 Surface and Volume Properties
  Accessible surface: 640.632  Positive charged surface: 393.017  Negative charged surface: 247.615  Volume: 411.875
  Hydrophobic surface: 601.465  Hydrophilic surface: 39.167
 
 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


MMs00573846
CHEMBLOCK-ZINC04722583