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NCID-ZINC05487555

 MMsINC code: MMs02465674
Type: Neutral
Formula: C27H23N3O3
SMILES:   O1C2=Nc3cc(C)c(cc3NC2C(=O)C1c1c2cc(ccc2[nH]c1)COc1ccccc1)C
InChI:   InChI=1/C27H23N3O3/c1-15-10-22-23(11-16(15)2)30-27-24(29-22)25(31)26(33-27)20-13-28-21-9-8-17(12-19(20)21)14-32-18-6-4-3-5-7-18/h3-13,24,26,28-29H,14H2,1-2H3/t24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.499 g/mol  logS: -7.16675  SlogP: 5.89034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444917  Sterimol/B1: 2.3555  Sterimol/B2: 2.70397  Sterimol/B3: 5.52541
  Sterimol/B4: 6.84566  Sterimol/L: 22.4438 
 
 Surface and Volume Properties
  Accessible surface: 730.852  Positive charged surface: 426.662  Negative charged surface: 300.175  Volume: 418.5
  Hydrophobic surface: 588.376  Hydrophilic surface: 142.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.