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CHEMDIV-ZINC06724174

 MMsINC code: MMs01001798
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-28-23(20-15-26-21-14-8-7-11-17(20)21)22(18-12-5-6-13-19(18)25(28)30)24(29)27-16-9-3-2-4-10-16/h5-8,11-16,22-23,26H,2-4,9-10H2,1H3,(H,27,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.18496  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179725  Sterimol/B1: 2.02056  Sterimol/B2: 5.91908  Sterimol/B3: 6.62201
  Sterimol/B4: 8.46112  Sterimol/L: 16.7705 
 
 Surface and Volume Properties
  Accessible surface: 664.87  Positive charged surface: 448.323  Negative charged surface: 213.732  Volume: 396.5
  Hydrophobic surface: 583.051  Hydrophilic surface: 81.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.