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COMGENEX-ZINC00249963

 MMsINC code: MMs01120599
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NCC)C
InChI:   InChI=1/C19H21N3O/c1-3-20-14(2)18-21-17-12-8-7-11-16(17)19(23)22(18)13-15-9-5-4-6-10-15/h4-12,14,20H,3,13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.27472  SlogP: 3.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219406  Sterimol/B1: 2.42148  Sterimol/B2: 2.48537  Sterimol/B3: 5.96207
  Sterimol/B4: 9.77171  Sterimol/L: 13.4406 
 
 Surface and Volume Properties
  Accessible surface: 556.755  Positive charged surface: 341.401  Negative charged surface: 215.354  Volume: 313.75
  Hydrophobic surface: 466.493  Hydrophilic surface: 90.262
 
 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


MMs01120600
COMGENEX-ZINC00249963