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CHEMBLOCK-ZINC01424185

 MMsINC code: MMs00520044
Type: Neutral
Formula: C28H26N2O2
SMILES:   O(c1ccccc1C(=O)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c1-19-14-15-24-23(18-19)21-11-7-12-25-27(21)29(24)16-17-30(25)28(31)22-10-5-6-13-26(22)32-20-8-3-2-4-9-20/h2-6,8-10,13-15,18,25H,7,11-12,16-17H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.52263  SlogP: 6.63729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444205  Sterimol/B1: 3.57363  Sterimol/B2: 3.89434  Sterimol/B3: 4.77161
  Sterimol/B4: 6.30525  Sterimol/L: 20.5303 
 
 Surface and Volume Properties
  Accessible surface: 703.012  Positive charged surface: 444.999  Negative charged surface: 251.824  Volume: 416
  Hydrophobic surface: 681.993  Hydrophilic surface: 21.019
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.