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PUBCHEM-ZINC00743414

 MMsINC code: MMs02735783
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1C(C)c1ccccc1
InChI:   InChI=1/C27H26N2O2/c1-18(19-8-4-3-5-9-19)26-25-23(22-10-6-7-11-24(22)28-25)16-17-29(26)27(30)20-12-14-21(31-2)15-13-20/h3-15,18,26,28H,16-17H2,1-2H3/t18-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.90113  SlogP: 5.81527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181417  Sterimol/B1: 2.57388  Sterimol/B2: 3.42007  Sterimol/B3: 6.75087
  Sterimol/B4: 8.85633  Sterimol/L: 16.7416 
 
 Surface and Volume Properties
  Accessible surface: 638.836  Positive charged surface: 424.45  Negative charged surface: 211.509  Volume: 402
  Hydrophobic surface: 591.647  Hydrophilic surface: 47.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.