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CHEMSTAR-ZINC03092373

 MMsINC code: MMs01083051
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N(CC(C1)c1ccccc1)CC(=O)NC(C(=O)NCCCC)C
InChI:   InChI=1/C19H27N3O3/c1-3-4-10-20-19(25)14(2)21-17(23)13-22-12-16(11-18(22)24)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,20,25)(H,21,23)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.10836  SlogP: 1.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421948  Sterimol/B1: 3.60364  Sterimol/B2: 3.77805  Sterimol/B3: 3.77889
  Sterimol/B4: 6.54166  Sterimol/L: 21.13 
 
 Surface and Volume Properties
  Accessible surface: 672.172  Positive charged surface: 459.583  Negative charged surface: 212.589  Volume: 349.25
  Hydrophobic surface: 509.015  Hydrophilic surface: 163.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.