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PUBCHEM-ZINC03537579

 MMsINC code: MMs03016046
Type: Neutral
Formula: C18H27N3O3
SMILES:   O1C(CN(CC1C)CC(=O)Nc1ccccc1N1CCOCC1)C
InChI:   InChI=1/C18H27N3O3/c1-14-11-20(12-15(2)24-14)13-18(22)19-16-5-3-4-6-17(16)21-7-9-23-10-8-21/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.64965  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772704  Sterimol/B1: 2.79651  Sterimol/B2: 2.84127  Sterimol/B3: 4.66332
  Sterimol/B4: 7.67617  Sterimol/L: 15.9432 
 
 Surface and Volume Properties
  Accessible surface: 600.613  Positive charged surface: 470.403  Negative charged surface: 130.21  Volume: 333.625
  Hydrophobic surface: 503.172  Hydrophilic surface: 97.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03016047
PUBCHEM-ZINC03537579