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PUBCHEM-ZINC03687382

 MMsINC code: MMs03042014
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1cc2c([nH]c(-c3c4c(nccc4)c(OC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C24H27N3O2/c1-3-29-16-9-11-21-20(15-16)18(7-4-5-13-25)23(27-21)19-10-12-22(28-2)24-17(19)8-6-14-26-24/h6,8-12,14-15,27H,3-5,7,13,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.2164  SlogP: 5.07177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139656  Sterimol/B1: 4.16501  Sterimol/B2: 4.87171  Sterimol/B3: 5.53317
  Sterimol/B4: 8.07932  Sterimol/L: 19.3966 
 
 Surface and Volume Properties
  Accessible surface: 711.482  Positive charged surface: 533.52  Negative charged surface: 171.72  Volume: 395.5
  Hydrophobic surface: 564.987  Hydrophilic surface: 146.495
 
 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: 1
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Ions/Tautomers related molecules


MMs03042015
PUBCHEM-ZINC03687382