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ENAMINE-ZINC06587783

 MMsINC code: MMs01679228
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C24H29NO3/c1-17-7-6-10-22(18(17)2)25-23(26)16-28-24(27)15-19-11-13-21(14-12-19)20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,25,26)/t17-,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -6.61516  SlogP: 4.38017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533809  Sterimol/B1: 2.41241  Sterimol/B2: 2.8965  Sterimol/B3: 5.61804
  Sterimol/B4: 5.9997  Sterimol/L: 21.7101 
 
 Surface and Volume Properties
  Accessible surface: 706.65  Positive charged surface: 440.535  Negative charged surface: 255.328  Volume: 391.5
  Hydrophobic surface: 600.962  Hydrophilic surface: 105.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.