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NCID-ZINC01621267

 MMsINC code: MMs02269219
Type: Ionized
Formula: C31H46NO+
SMILES:   OC(C([NH+](CCC(C)C)CCC(C)C)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc
2)C
InChI:   InChI=1/C31H45NO/c1-20(2)13-15-32(16-14-21(3)4)24(8)31(33)27-17-23(7)28-11-10-26-18-25(22(5)6)9-12-29(26)30(28)19-27/h9-12,17-22,24,31,33H,13-16H2,1-8H3/p+1/t24-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.715 g/mol  logS: -10.2095  SlogP: 6.91932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284503  Sterimol/B1: 2.092  Sterimol/B2: 5.57963  Sterimol/B3: 6.70201
  Sterimol/B4: 11.3932  Sterimol/L: 16.3555 
 
 Surface and Volume Properties
  Accessible surface: 821.581  Positive charged surface: 561.557  Negative charged surface: 240.039  Volume: 512.625
  Hydrophobic surface: 658.681  Hydrophilic surface: 162.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02269218
NCID-ZINC01621267