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NCID-ZINC01706309

 MMsINC code: MMs02334695
Type: Neutral
Formula: C29H41NO
SMILES:   OC(C(N(CCCC)CCCC)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C29H41NO/c1-7-9-15-30(16-10-8-2)22(6)29(31)25-17-21(5)26-13-12-24-18-23(20(3)4)11-14-27(24)28(26)19-25/h11-14,17-20,22,29,31H,7-10,15-16H2,1-6H3/t22-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.653 g/mol  logS: -9.20344  SlogP: 7.84442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141977  Sterimol/B1: 3.42505  Sterimol/B2: 4.87061  Sterimol/B3: 5.25919
  Sterimol/B4: 7.6245  Sterimol/L: 19.9096 
 
 Surface and Volume Properties
  Accessible surface: 759.465  Positive charged surface: 502.514  Negative charged surface: 239.174  Volume: 470.5
  Hydrophobic surface: 627.72  Hydrophilic surface: 131.745
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02334696
NCID-ZINC01706309