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IFLAB-ZINC05184323

 MMsINC code: MMs02079045
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C16H25N3O2/c1-5-19(6-2)10-9-17-15(20)16(21)18-14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -3.25969  SlogP: 1.69994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017726  Sterimol/B1: 2.26543  Sterimol/B2: 2.51142  Sterimol/B3: 3.81361
  Sterimol/B4: 6.45295  Sterimol/L: 18.4756 
 
 Surface and Volume Properties
  Accessible surface: 597.276  Positive charged surface: 409.169  Negative charged surface: 188.107  Volume: 304.125
  Hydrophobic surface: 452.66  Hydrophilic surface: 144.616
 
 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


MMs02079046
IFLAB-ZINC05184323