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ENAMINE-ZINC03270247

 MMsINC code: MMs01342101
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)C(NC(=O)c1ccccc1C)CC(C)C
InChI:   InChI=1/C25H32N2O4/c1-6-19-11-13-20(14-12-19)26-23(28)18(5)31-25(30)22(15-16(2)3)27-24(29)21-10-8-7-9-17(21)4/h7-14,16,18,22H,6,15H2,1-5H3,(H,26,28)(H,27,29)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -7.2853  SlogP: 4.27229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484893  Sterimol/B1: 2.56395  Sterimol/B2: 5.05566  Sterimol/B3: 5.60645
  Sterimol/B4: 5.90382  Sterimol/L: 22.2959 
 
 Surface and Volume Properties
  Accessible surface: 763.213  Positive charged surface: 479.331  Negative charged surface: 283.882  Volume: 429.375
  Hydrophobic surface: 609.658  Hydrophilic surface: 153.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.