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CHEMBLOCK-ZINC01443439

 MMsINC code: MMs00527492
Type: Neutral
Formula: C26H29NO3
SMILES:   O(C)c1cc(ccc1OC)C(Cc1ccccc1)CNC(=O)CCc1ccccc1
InChI:   InChI=1/C26H29NO3/c1-29-24-15-14-22(18-25(24)30-2)23(17-21-11-7-4-8-12-21)19-27-26(28)16-13-20-9-5-3-6-10-20/h3-12,14-15,18,23H,13,16-17,19H2,1-2H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -5.10846  SlogP: 4.77904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925989  Sterimol/B1: 2.28244  Sterimol/B2: 2.51971  Sterimol/B3: 6.6573
  Sterimol/B4: 9.94191  Sterimol/L: 20.1104 
 
 Surface and Volume Properties
  Accessible surface: 739.128  Positive charged surface: 508.85  Negative charged surface: 230.278  Volume: 419
  Hydrophobic surface: 681.84  Hydrophilic surface: 57.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.