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PUBCHEM-ZINC06260695

 MMsINC code: MMs03645018
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CCCCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-16-9-7-8-14-28(16)25(30)22-18-11-3-4-12-19(18)24(29)27(2)23(22)20-15-26-21-13-6-5-10-17(20)21/h3-6,10-13,15-16,22-23,26H,7-9,14H2,1-2H3/t16-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.68919  SlogP: 4.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320708  Sterimol/B1: 3.36548  Sterimol/B2: 5.26201  Sterimol/B3: 7.02228
  Sterimol/B4: 7.53279  Sterimol/L: 14.4657 
 
 Surface and Volume Properties
  Accessible surface: 633.144  Positive charged surface: 424.495  Negative charged surface: 205.609  Volume: 392.625
  Hydrophobic surface: 551.07  Hydrophilic surface: 82.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.