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NCID-ZINC01574850

 MMsINC code: MMs02233856
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(NCCN(CC)CC)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.49454  SlogP: 2.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235901  Sterimol/B1: 2.9535  Sterimol/B2: 3.33324  Sterimol/B3: 3.43432
  Sterimol/B4: 6.82371  Sterimol/L: 19.0191 
 
 Surface and Volume Properties
  Accessible surface: 603.519  Positive charged surface: 424.309  Negative charged surface: 179.211  Volume: 304.375
  Hydrophobic surface: 446.911  Hydrophilic surface: 156.608
 
 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


MMs02233857
NCID-ZINC01574850