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CHEMBRIDGE-ZINC01069401

 MMsINC code: MMs00657809
Type: Neutral
Formula: C25H21N3
SMILES:   n12nc(C)c(c1N=C(CC2c1ccccc1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3/c1-18-24(21-15-9-4-10-16-21)25-26-22(19-11-5-2-6-12-19)17-23(28(25)27-18)20-13-7-3-8-14-20/h2-16,23H,17H2,1H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=113.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -6.78816  SlogP: 6.06792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100756  Sterimol/B1: 2.1536  Sterimol/B2: 3.24227  Sterimol/B3: 4.44093
  Sterimol/B4: 12.4697  Sterimol/L: 15.78 
 
 Surface and Volume Properties
  Accessible surface: 653.098  Positive charged surface: 377.912  Negative charged surface: 275.186  Volume: 372.625
  Hydrophobic surface: 633.53  Hydrophilic surface: 19.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.