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COMGENEX-ZINC05073268

 MMsINC code: MMs01172658
Type: Neutral
Formula: C21H22N4O2
SMILES:   O1N=C(CC1CN(CC)C(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O2/c1-3-25(21(26)23-18-6-4-5-16(11-18)13-22)14-19-12-20(24-27-19)17-9-7-15(2)8-10-17/h4-11,19H,3,12,14H2,1-2H3,(H,23,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.83182  SlogP: 3.9137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500274  Sterimol/B1: 2.37181  Sterimol/B2: 4.13643  Sterimol/B3: 4.76131
  Sterimol/B4: 9.42876  Sterimol/L: 18.769 
 
 Surface and Volume Properties
  Accessible surface: 668.957  Positive charged surface: 400.517  Negative charged surface: 268.44  Volume: 360.625
  Hydrophobic surface: 511.245  Hydrophilic surface: 157.712
 
 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: no related molecules available.