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ENAMINE-ZINC03504415

 MMsINC code: MMs01478785
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H28N2O2/c1-27(2)24(22-13-15-23(29-3)16-14-22)18-26-25(28)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.73503  SlogP: 4.41927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575535  Sterimol/B1: 2.38505  Sterimol/B2: 3.86711  Sterimol/B3: 5.73212
  Sterimol/B4: 6.99174  Sterimol/L: 21.2096 
 
 Surface and Volume Properties
  Accessible surface: 708.816  Positive charged surface: 484.67  Negative charged surface: 213.692  Volume: 402.25
  Hydrophobic surface: 659.544  Hydrophilic surface: 49.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01478786
ENAMINE-ZINC03504415