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IBS-ZINC02161468

 MMsINC code: MMs01797750
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)CC)CCCC
InChI:   InChI=1/C27H31N3O2/c1-4-6-15-29-17-23(31)30-16-21(19-13-11-18(5-2)12-14-19)24-20-9-7-8-10-22(20)28-25(24)27(30,3)26(29)32/h7-14,21,28H,4-6,15-17H2,1-3H3/t21-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.27014  SlogP: 4.87337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987248  Sterimol/B1: 2.42336  Sterimol/B2: 6.21225  Sterimol/B3: 6.33961
  Sterimol/B4: 6.67873  Sterimol/L: 19.7975 
 
 Surface and Volume Properties
  Accessible surface: 716.28  Positive charged surface: 476.818  Negative charged surface: 236.586  Volume: 433.75
  Hydrophobic surface: 585.729  Hydrophilic surface: 130.551
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.