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NCID-ZINC04896524

 MMsINC code: MMs02413596
Type: Ionized
Formula: C34H34N2O2
SMILES:   OC1Cc2c(cccc2)C1(N1CC[NH+](CC1)C1(c2c(CC1[O-])cccc2)c1ccccc1
)c1ccccc1
InChI:   InChI=1/C34H33N2O2/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/h1-18,31-32,37H,19-24H2/q-1/p+1/t31-,32-,33+,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.658 g/mol  logS: -6.61655  SlogP: 3.96964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182831  Sterimol/B1: 2.47194  Sterimol/B2: 5.13435  Sterimol/B3: 5.21643
  Sterimol/B4: 9.0432  Sterimol/L: 15.9523 
 
 Surface and Volume Properties
  Accessible surface: 771.959  Positive charged surface: 455.471  Negative charged surface: 316.488  Volume: 513.875
  Hydrophobic surface: 714.596  Hydrophilic surface: 57.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02413595
NCID-ZINC04896524