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CHEMBLOCK-ZINC04689743

 MMsINC code: MMs00569535
Type: Neutral
Formula: C23H29NO3
SMILES:   OC(=O)CC(NC(=O)CCCc1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H29NO3/c1-23(2,3)19-14-12-18(13-15-19)20(16-22(26)27)24-21(25)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -5.65486  SlogP: 4.73447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483275  Sterimol/B1: 2.26475  Sterimol/B2: 2.46905  Sterimol/B3: 4.76556
  Sterimol/B4: 8.80991  Sterimol/L: 20.8303 
 
 Surface and Volume Properties
  Accessible surface: 696.795  Positive charged surface: 441.129  Negative charged surface: 255.667  Volume: 382.75
  Hydrophobic surface: 529.161  Hydrophilic surface: 167.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00569536
CHEMBLOCK-ZINC04689743