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ENAMINE-ZINC06891364

 MMsINC code: MMs01711905
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(N(C(=O)C1CCN(CC)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25N3O2/c1-3-22(4-2)16-15-19-20(25)23(17-11-7-5-8-12-17)24(21(19)26)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.14274  SlogP: 3.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115037  Sterimol/B1: 2.19803  Sterimol/B2: 4.37103  Sterimol/B3: 6.23588
  Sterimol/B4: 6.90851  Sterimol/L: 15.8373 
 
 Surface and Volume Properties
  Accessible surface: 624.697  Positive charged surface: 398.929  Negative charged surface: 225.768  Volume: 356.625
  Hydrophobic surface: 520.481  Hydrophilic surface: 104.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01711906
ENAMINE-ZINC06891364