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NCID-ZINC01621266

 MMsINC code: MMs02269216
Type: Neutral
Formula: C31H45NO
SMILES:   OC(C(N(CCC(C)C)CCC(C)C)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)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/t24-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.707 g/mol  logS: -10.2339  SlogP: 8.33642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159541  Sterimol/B1: 2.29036  Sterimol/B2: 3.75984  Sterimol/B3: 6.84328
  Sterimol/B4: 8.50958  Sterimol/L: 19.2124 
 
 Surface and Volume Properties
  Accessible surface: 754.422  Positive charged surface: 489.927  Negative charged surface: 248.771  Volume: 498.25
  Hydrophobic surface: 591.455  Hydrophilic surface: 162.967
 
 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


MMs02269217
NCID-ZINC01621266