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CHEMBLOCK-ZINC04199023

 MMsINC code: MMs00546613
Type: Neutral
Formula: C29H29NO2
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H29NO2/c31-28(26-16-14-23(15-17-26)18-21-29(32)19-8-3-9-20-29)30-22-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-17,27,32H,3,8-9,19-20,22H2,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -7.17324  SlogP: 5.29521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067153  Sterimol/B1: 3.19638  Sterimol/B2: 3.59035  Sterimol/B3: 5.53092
  Sterimol/B4: 7.37623  Sterimol/L: 21.1347 
 
 Surface and Volume Properties
  Accessible surface: 766.86  Positive charged surface: 465.542  Negative charged surface: 301.318  Volume: 438.875
  Hydrophobic surface: 681.796  Hydrophilic surface: 85.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.