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AURORAFEINCHEMIE-ZINC05163396

 MMsINC code: MMs00472548
Type: Neutral
Formula: C19H29N3O3
SMILES:   OC(=O)C(NC(=O)NC1CCN(CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C19H29N3O3/c1-14(2)12-17(18(23)24)21-19(25)20-16-8-10-22(11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,23,24)(H2,20,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -3.37776  SlogP: 2.7159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677172  Sterimol/B1: 2.42108  Sterimol/B2: 2.77121  Sterimol/B3: 5.04863
  Sterimol/B4: 7.07424  Sterimol/L: 16.9803 
 
 Surface and Volume Properties
  Accessible surface: 651.699  Positive charged surface: 452.857  Negative charged surface: 198.842  Volume: 354.375
  Hydrophobic surface: 470.884  Hydrophilic surface: 180.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.