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PUBCHEM-ZINC05330851

 MMsINC code: MMs03241410
Type: Neutral
Formula: C22H22N4O
SMILES:   OC(C(n1nnc2c1cccc2)c1ccc(NC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O/c1-15-7-9-17(10-8-15)22(27)21(16-11-13-18(23-2)14-12-16)26-20-6-4-3-5-19(20)24-25-26/h3-14,21-23,27H,1-2H3/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=105.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.445 g/mol  logS: -4.65431  SlogP: 4.29542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130401  Sterimol/B1: 2.7901  Sterimol/B2: 3.63315  Sterimol/B3: 4.30215
  Sterimol/B4: 8.16849  Sterimol/L: 17.199 
 
 Surface and Volume Properties
  Accessible surface: 625.754  Positive charged surface: 382.688  Negative charged surface: 243.065  Volume: 359.625
  Hydrophobic surface: 530.932  Hydrophilic surface: 94.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.