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PUBCHEM-ZINC05974440

 MMsINC code: MMs03470135
Type: Neutral
Formula: C20H21N3
SMILES:   n1ccn(c1)CC(NC\C=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H21N3/c1-3-8-18(9-4-1)10-7-13-22-20(16-23-15-14-21-17-23)19-11-5-2-6-12-19/h1-12,14-15,17,20,22H,13,16H2/b10-7+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -3.69167  SlogP: 4.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762827  Sterimol/B1: 3.47041  Sterimol/B2: 4.31047  Sterimol/B3: 5.17551
  Sterimol/B4: 5.30481  Sterimol/L: 17.7295 
 
 Surface and Volume Properties
  Accessible surface: 592.548  Positive charged surface: 383.941  Negative charged surface: 208.607  Volume: 322.5
  Hydrophobic surface: 535.487  Hydrophilic surface: 57.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03470136
PUBCHEM-ZINC05974440