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COMGENEX-ZINC04872140

 MMsINC code: MMs01164046
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC)CC)c1ccccc1
InChI:   InChI=1/C19H21N3O/c1-3-16(20-4-2)18-21-17-13-9-8-12-15(17)19(23)22(18)14-10-6-5-7-11-14/h5-13,16,20H,3-4H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.53245  SlogP: 3.7651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268291  Sterimol/B1: 2.52829  Sterimol/B2: 4.55694  Sterimol/B3: 6.55265
  Sterimol/B4: 6.78776  Sterimol/L: 13.3489 
 
 Surface and Volume Properties
  Accessible surface: 554.497  Positive charged surface: 346.724  Negative charged surface: 207.773  Volume: 314.375
  Hydrophobic surface: 468.501  Hydrophilic surface: 85.996
 
 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


MMs01164047
COMGENEX-ZINC04872140