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ENAMINE-ZINC06583772

 MMsINC code: MMs01677500
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC(CCc1ccccc1)C)C(NCc1ccc(cc1)C)C
InChI:   InChI=1/C21H28N2O/c1-16-9-12-20(13-10-16)15-22-18(3)21(24)23-17(2)11-14-19-7-5-4-6-8-19/h4-10,12-13,17-18,22H,11,14-15H2,1-3H3,(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.45743  SlogP: 3.87699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454292  Sterimol/B1: 2.54253  Sterimol/B2: 3.8138  Sterimol/B3: 4.85757
  Sterimol/B4: 5.43921  Sterimol/L: 21.074 
 
 Surface and Volume Properties
  Accessible surface: 664.602  Positive charged surface: 411.219  Negative charged surface: 253.383  Volume: 353.125
  Hydrophobic surface: 576.242  Hydrophilic surface: 88.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01677501
ENAMINE-ZINC06583772