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PUBCHEM-ZINC03873121

 MMsINC code: MMs03081737
Type: Neutral
Formula: C24H29NO2
SMILES:   OC(=O)c1ccc(nc1)C1(CC1)c1cc2c(cc1C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.501 g/mol  logS: -6.76453  SlogP: 5.51712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215539  Sterimol/B1: 2.17609  Sterimol/B2: 4.19535  Sterimol/B3: 5.51734
  Sterimol/B4: 7.56716  Sterimol/L: 16.0431 
 
 Surface and Volume Properties
  Accessible surface: 618.634  Positive charged surface: 407.394  Negative charged surface: 211.241  Volume: 376.5
  Hydrophobic surface: 422.495  Hydrophilic surface: 196.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03081738
PUBCHEM-ZINC03873121