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ENAMINE-ZINC05020319

 MMsINC code: MMs01576267
Type: Neutral
Formula: C23H35NO3
SMILES:   O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C23H35NO3/c1-17(10-11-18-8-6-5-7-9-18)24-21(25)16-27-22(26)19-12-14-20(15-13-19)23(2,3)4/h5-9,17,19-20H,10-16H2,1-4H3,(H,24,25)/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.537 g/mol  logS: -6.44503  SlogP: 4.51957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317565  Sterimol/B1: 2.20533  Sterimol/B2: 2.53293  Sterimol/B3: 4.6554
  Sterimol/B4: 7.34486  Sterimol/L: 22.5742 
 
 Surface and Volume Properties
  Accessible surface: 719.634  Positive charged surface: 487.889  Negative charged surface: 231.745  Volume: 398.125
  Hydrophobic surface: 577.745  Hydrophilic surface: 141.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.