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PUBCHEM-ZINC03874854

 MMsINC code: MMs03082614
Type: Neutral
Formula: C21H28IN3O
SMILES:   Ic1ccc(cc1)CN1CCC(N(C)c2ncccc2OC(C)C)CC1
InChI:   InChI=1/C21H28IN3O/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17/h4-9,12,16,19H,10-11,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.379 g/mol  logS: -4.2799  SlogP: 4.8406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102111  Sterimol/B1: 3.6255  Sterimol/B2: 3.65542  Sterimol/B3: 5.2244
  Sterimol/B4: 6.71894  Sterimol/L: 18.5543 
 
 Surface and Volume Properties
  Accessible surface: 680.532  Positive charged surface: 440.949  Negative charged surface: 239.582  Volume: 388.75
  Hydrophobic surface: 627.237  Hydrophilic surface: 53.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03082615
PUBCHEM-ZINC03874854