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PUBCHEM-ZINC05844449

 MMsINC code: MMs03412724
Type: Neutral
Formula: C16H21N3O3
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(O)=O)CCC
InChI:   InChI=1/C16H21N3O3/c1-5-6-10-7-11(14(20)21)12(17-8-10)13-18-15(22)16(4,19-13)9(2)3/h7-9H,5-6H2,1-4H3,(H,20,21)(H,18,19,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.27498  SlogP: 2.02337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740813  Sterimol/B1: 2.95907  Sterimol/B2: 4.02114  Sterimol/B3: 5.0903
  Sterimol/B4: 5.63652  Sterimol/L: 16.115 
 
 Surface and Volume Properties
  Accessible surface: 542.988  Positive charged surface: 359.845  Negative charged surface: 183.143  Volume: 295
  Hydrophobic surface: 310.755  Hydrophilic surface: 232.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03412725
PUBCHEM-ZINC05844449