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ENAMINE-ZINC03300916

 MMsINC code: MMs01358531
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C21H30N4O/c1-24(2)19(17-11-7-5-8-12-17)15-22-21(26)23-16-20(25(3)4)18-13-9-6-10-14-18/h5-14,19-20H,15-16H2,1-4H3,(H2,22,23,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -2.93591  SlogP: 3.0824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713008  Sterimol/B1: 2.36318  Sterimol/B2: 4.12329  Sterimol/B3: 4.83707
  Sterimol/B4: 6.24317  Sterimol/L: 19.4037 
 
 Surface and Volume Properties
  Accessible surface: 660.822  Positive charged surface: 496.136  Negative charged surface: 164.685  Volume: 371.875
  Hydrophobic surface: 600.725  Hydrophilic surface: 60.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01358532
ENAMINE-ZINC03300916