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PUBCHEM-ZINC00999515

 MMsINC code: MMs02753164
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C25H28N2O2/c1-4-29-20-9-7-8-19(13-20)24-14-22(21-10-5-6-11-23(21)26-24)25(28)27-15-17(2)12-18(3)16-27/h5-11,13-14,17-18H,4,12,15-16H2,1-3H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.94402  SlogP: 5.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676681  Sterimol/B1: 3.73843  Sterimol/B2: 4.68081  Sterimol/B3: 5.01508
  Sterimol/B4: 7.51474  Sterimol/L: 18.2458 
 
 Surface and Volume Properties
  Accessible surface: 685.555  Positive charged surface: 441.254  Negative charged surface: 233.488  Volume: 398.375
  Hydrophobic surface: 573.309  Hydrophilic surface: 112.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.