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CHEMDIV-ZINC01463341

 MMsINC code: MMs00866400
Type: Neutral
Formula: C24H34N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCCC1)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.549 g/mol  logS: -5.5217  SlogP: 5.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387259  Sterimol/B1: 2.17877  Sterimol/B2: 4.19231  Sterimol/B3: 7.14779
  Sterimol/B4: 9.089  Sterimol/L: 13.0435 
 
 Surface and Volume Properties
  Accessible surface: 649.485  Positive charged surface: 468.22  Negative charged surface: 181.265  Volume: 399.375
  Hydrophobic surface: 533.747  Hydrophilic surface: 115.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00866401
CHEMDIV-ZINC01463341