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NCID-ZINC01602984

 MMsINC code: MMs02255731
Type: Neutral
Formula: C24H26N2
SMILES:   n1nc2c(CC(CC2)C(CC)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H26N2/c1-3-17(2)20-14-15-22-21(16-20)23(18-10-6-4-7-11-18)24(26-25-22)19-12-8-5-9-13-19/h4-13,17,20H,3,14-16H2,1-2H3/t17-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=118.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.486 g/mol  logS: -8.09081  SlogP: 5.96154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621168  Sterimol/B1: 3.47353  Sterimol/B2: 3.48191  Sterimol/B3: 5.41356
  Sterimol/B4: 5.92777  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 598.832  Positive charged surface: 379.53  Negative charged surface: 215.772  Volume: 360.875
  Hydrophobic surface: 518.017  Hydrophilic surface: 80.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.