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ENAMINE-ZINC04058062

 MMsINC code: MMs01530970
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(N(C)c1ccccc1)CN1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C22H27N3O/c1-16-9-10-20-18(13-16)19-14-23(2)12-11-21(19)25(20)15-22(26)24(3)17-7-5-4-6-8-17/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.98358  SlogP: 3.26572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140263  Sterimol/B1: 2.04437  Sterimol/B2: 3.49808  Sterimol/B3: 4.7241
  Sterimol/B4: 10.232  Sterimol/L: 15.7877 
 
 Surface and Volume Properties
  Accessible surface: 627.086  Positive charged surface: 455.746  Negative charged surface: 171.34  Volume: 362
  Hydrophobic surface: 607.669  Hydrophilic surface: 19.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01530971
ENAMINE-ZINC04058062