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NCID-ZINC04896527

 MMsINC code: MMs02413601
Type: Neutral
Formula: C34H34N2O2
SMILES:   OC1Cc2c(cccc2)C1(N1CCN(CC1)C1(c2c(CC1O)cccc2)c1ccccc1)c1cccc
c1
InChI:   InChI=1/C34H34N2O2/c37-31-23-25-11-7-9-17-29(25)33(31,27-13-3-1-4-14-27)35-19-21-36(22-20-35)34(28-15-5-2-6-16-28)30-18-10-8-12-26(30)24-32(34)38/h1-18,31-32,37-38H,19-24H2/t31-,32+,33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.658 g/mol  logS: -6.56942  SlogP: 4.94854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175368  Sterimol/B1: 2.53176  Sterimol/B2: 2.74857  Sterimol/B3: 6.52677
  Sterimol/B4: 9.21002  Sterimol/L: 16.1275 
 
 Surface and Volume Properties
  Accessible surface: 762.806  Positive charged surface: 486.368  Negative charged surface: 276.438  Volume: 499.5
  Hydrophobic surface: 700.245  Hydrophilic surface: 62.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02413602
NCID-ZINC04896527