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IBS-ZINC02439370

 MMsINC code: MMs01864797
Type: Neutral
Formula: C19H27N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)\C=C\c1ccccc1)CC(C)C
InChI:   InChI=1/C19H27N3O3/c1-15(2)14-17(18(23)24)20-19(25)22-12-10-21(11-13-22)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,20,25)(H,23,24)/b9-8-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.1408  SlogP: 2.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107327  Sterimol/B1: 2.63438  Sterimol/B2: 2.99112  Sterimol/B3: 4.06838
  Sterimol/B4: 8.351  Sterimol/L: 14.6431 
 
 Surface and Volume Properties
  Accessible surface: 616.05  Positive charged surface: 412.851  Negative charged surface: 203.2  Volume: 346
  Hydrophobic surface: 454.982  Hydrophilic surface: 161.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01864798
IBS-ZINC02439370