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PUBCHEM-ZINC03873121

 MMsINC code: MMs03081738
Type: Ionized
Formula: C24H28NO2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.493 g/mol  logS: -7.02498  SlogP: 4.18242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206937  Sterimol/B1: 2.44412  Sterimol/B2: 4.04966  Sterimol/B3: 5.91621
  Sterimol/B4: 7.6616  Sterimol/L: 15.7749 
 
 Surface and Volume Properties
  Accessible surface: 623.498  Positive charged surface: 394.956  Negative charged surface: 228.542  Volume: 382
  Hydrophobic surface: 440.639  Hydrophilic surface: 182.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03081737
PUBCHEM-ZINC03873121