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ENAMINE-ZINC06679993

 MMsINC code: MMs01695189
Type: Neutral
Formula: C25H34N2O
SMILES:   O=C(NC1CCCc2c1cccc2)C(N(Cc1ccc(cc1)C(C)(C)C)C)C
InChI:   InChI=1/C25H34N2O/c1-18(27(5)17-19-13-15-21(16-14-19)25(2,3)4)24(28)26-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-16,18,23H,8,10,12,17H2,1-5H3,(H,26,28)/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.56 g/mol  logS: -6.44445  SlogP: 5.36007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092103  Sterimol/B1: 2.55989  Sterimol/B2: 3.81444  Sterimol/B3: 5.61997
  Sterimol/B4: 7.23255  Sterimol/L: 18.5866 
 
 Surface and Volume Properties
  Accessible surface: 677.015  Positive charged surface: 470.495  Negative charged surface: 206.52  Volume: 407.125
  Hydrophobic surface: 576.976  Hydrophilic surface: 100.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01695190
ENAMINE-ZINC06679993