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ENAMINE-ZINC05797973

 MMsINC code: MMs01640292
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NC(CCC)c2ccccc2)C1=O)CC
InChI:   InChI=1/C24H29N3O4/c1-4-9-20(17-10-7-6-8-11-17)25-21(28)16-27-22(29)24(5-2,26-23(27)30)18-12-14-19(31-3)15-13-18/h6-8,10-15,20H,4-5,9,16H2,1-3H3,(H,25,28)(H,26,30)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.36642  SlogP: 3.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080019  Sterimol/B1: 2.28893  Sterimol/B2: 3.49403  Sterimol/B3: 5.26419
  Sterimol/B4: 9.03411  Sterimol/L: 20.0679 
 
 Surface and Volume Properties
  Accessible surface: 719.473  Positive charged surface: 468.614  Negative charged surface: 250.859  Volume: 414
  Hydrophobic surface: 573.742  Hydrophilic surface: 145.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.