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CHEMDIV-ZINC04598106

 MMsINC code: MMs00938864
Type: Neutral
Formula: C25H28N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C25H28N2O2/c1-16-13-17(2)15-26(14-16)25(29)22-20-9-5-6-10-21(20)24(28)27-12-11-18-7-3-4-8-19(18)23(22)27/h3-10,16-17,22-23H,11-15H2,1-2H3/t16-,17-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.65949  SlogP: 4.12337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126722  Sterimol/B1: 3.42824  Sterimol/B2: 4.20139  Sterimol/B3: 4.99219
  Sterimol/B4: 8.49565  Sterimol/L: 13.8175 
 
 Surface and Volume Properties
  Accessible surface: 573.903  Positive charged surface: 386.444  Negative charged surface: 187.459  Volume: 378.875
  Hydrophobic surface: 497.763  Hydrophilic surface: 76.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.