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NANOSIN-ZINC04420937

 MMsINC code: MMs02206613
Type: Neutral
Formula: C35H37N3O
SMILES:   OC(CN1CCN(CC1)Cc1ccccc1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccc
cc1
InChI:   InChI=1/C35H37N3O/c1-27-17-18-33-32(23-27)34(29-13-7-3-8-14-29)35(30-15-9-4-10-16-30)38(33)26-31(39)25-37-21-19-36(20-22-37)24-28-11-5-2-6-12-28/h2-18,23,31,39H,19-22,24-26H2,1H3/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.701 g/mol  logS: -8.37425  SlogP: 6.99522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652941  Sterimol/B1: 2.31088  Sterimol/B2: 4.58319  Sterimol/B3: 4.69748
  Sterimol/B4: 12.438  Sterimol/L: 22.4126 
 
 Surface and Volume Properties
  Accessible surface: 875.72  Positive charged surface: 576.929  Negative charged surface: 294.562  Volume: 539.25
  Hydrophobic surface: 847.564  Hydrophilic surface: 28.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02206614
NANOSIN-ZINC04420937