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PUBCHEM-ZINC01851635

MMsINC code: MMs02825911

Type: Neutral
Formula: C17H27N3O3
SMILES:   O(CCC)C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C17H27N3O3/c1-4-13-23-17(22)19-15-9-7-14(8-10-15)16(21)18-11-12-20(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.89121  SlogP: 2.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182154  Sterimol/B1: 3.22039  Sterimol/B2: 3.33748  Sterimol/B3: 3.48561
  Sterimol/B4: 7.27782  Sterimol/L: 21.3425 
 
 Surface and Volume Properties
  Accessible surface: 656.423  Positive charged surface: 464.761  Negative charged surface: 191.662  Volume: 331.875
  Hydrophobic surface: 482.405  Hydrophilic surface: 174.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules


MMs02825912
PUBCHEM-ZINC01851635