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ENAMINE-ZINC03438838

 MMsINC code: MMs01442660
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C21H25N3O2/c1-23(2)19(16-7-4-3-5-8-16)15-22-21(26)17-10-12-18(13-11-17)24-14-6-9-20(24)25/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,22,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.52543  SlogP: 2.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491295  Sterimol/B1: 2.37814  Sterimol/B2: 3.99802  Sterimol/B3: 5.05083
  Sterimol/B4: 6.08212  Sterimol/L: 20.0633 
 
 Surface and Volume Properties
  Accessible surface: 631.495  Positive charged surface: 415.909  Negative charged surface: 215.585  Volume: 352.75
  Hydrophobic surface: 556.899  Hydrophilic surface: 74.596
 
 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


MMs01442661
ENAMINE-ZINC03438838