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IBS-ZINC06755214

 MMsINC code: MMs01967717
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1CC)Cc1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-3-29-25(28-23-12-8-7-11-20(23)26(29)31)16-22-21-15-18(2)13-14-24(21)30(27(22)32)17-19-9-5-4-6-10-19/h4-15,22H,3,16-17H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.48528  SlogP: 5.48782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117303  Sterimol/B1: 1.969  Sterimol/B2: 3.85544  Sterimol/B3: 6.36085
  Sterimol/B4: 9.53102  Sterimol/L: 15.7251 
 
 Surface and Volume Properties
  Accessible surface: 691.386  Positive charged surface: 425.122  Negative charged surface: 266.264  Volume: 418.625
  Hydrophobic surface: 611.904  Hydrophilic surface: 79.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.