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CHEMBRIDGE-ZINC02992427

 MMsINC code: MMs00747466
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1c2c(cccc2C)C(Nc2ccc(cc2)C)CC1C)c1ccccc1C
InChI:   InChI=1/C26H28N2O/c1-17-12-14-21(15-13-17)27-24-16-20(4)28(25-19(3)9-7-11-23(24)25)26(29)22-10-6-5-8-18(22)2/h5-15,20,24,27H,16H2,1-4H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.59937  SlogP: 6.29956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104673  Sterimol/B1: 3.73344  Sterimol/B2: 3.76116  Sterimol/B3: 4.97026
  Sterimol/B4: 6.35488  Sterimol/L: 18.1374 
 
 Surface and Volume Properties
  Accessible surface: 648.196  Positive charged surface: 394.112  Negative charged surface: 254.083  Volume: 394.5
  Hydrophobic surface: 610.551  Hydrophilic surface: 37.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.