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PUBCHEM-ZINC04934393

MMsINC code: MMs03185308

Type: Neutral
Formula: C16H23N3O3
SMILES:   O(CCNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C16H23N3O3/c1-12-5-7-13(8-6-12)18-16(21)19-10-3-4-14(19)15(20)17-9-11-22-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.66371  SlogP: 1.75392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543021  Sterimol/B1: 2.61555  Sterimol/B2: 3.40975  Sterimol/B3: 3.81112
  Sterimol/B4: 9.03181  Sterimol/L: 16.5839 
 
 Surface and Volume Properties
  Accessible surface: 601.56  Positive charged surface: 457.095  Negative charged surface: 144.465  Volume: 305.625
  Hydrophobic surface: 539.451  Hydrophilic surface: 62.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.