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NCID-ZINC01666041

 MMsINC code: MMs02302180
Type: Neutral
Formula: C28H42N2O2
SMILES:   Oc1ccc(cc1CN(CC)CC)/C(=C(/CC)\c1cc(CN(CC)CC)c(O)cc1)/CC
InChI:   InChI=1/C28H42N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,31-32H,7-12,19-20H2,1-6H3/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -6.27814  SlogP: 7.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940843  Sterimol/B1: 2.48138  Sterimol/B2: 5.03453  Sterimol/B3: 6.42192
  Sterimol/B4: 7.35197  Sterimol/L: 19.3229 
 
 Surface and Volume Properties
  Accessible surface: 764.151  Positive charged surface: 559.738  Negative charged surface: 204.413  Volume: 481
  Hydrophobic surface: 574.491  Hydrophilic surface: 189.66
 
 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


MMs02302181
NCID-ZINC01666041