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PUBCHEM-ZINC06022222

 MMsINC code: MMs03497476
Type: Neutral
Formula: C24H30N2O2
SMILES:   Oc1c(O)c(c2c(cccc2)c1CN(CC=C)CC=C)CN(CC=C)CC=C
InChI:   InChI=1/C24H30N2O2/c1-5-13-25(14-6-2)17-21-19-11-9-10-12-20(19)22(24(28)23(21)27)18-26(15-7-3)16-8-4/h5-12,27-28H,1-4,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.26668  SlogP: 5.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106906  Sterimol/B1: 2.26313  Sterimol/B2: 2.35712  Sterimol/B3: 5.67669
  Sterimol/B4: 8.28147  Sterimol/L: 15.2558 
 
 Surface and Volume Properties
  Accessible surface: 676.496  Positive charged surface: 412.725  Negative charged surface: 258.078  Volume: 401.625
  Hydrophobic surface: 417.347  Hydrophilic surface: 259.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs03497477
PUBCHEM-ZINC06022222