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IFLAB-ZINC04359973

 MMsINC code: MMs02047768
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C1N(CC(NC(=O)NC(CC)CO)C1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-3-12(10-20)17-16(22)18-13-8-15(21)19(9-13)14-6-4-11(2)5-7-14/h4-7,12-13,20H,3,8-10H2,1-2H3,(H2,17,18,22)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.32589  SlogP: 1.17042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037836  Sterimol/B1: 2.23755  Sterimol/B2: 2.98505  Sterimol/B3: 4.65283
  Sterimol/B4: 6.19837  Sterimol/L: 18.2767 
 
 Surface and Volume Properties
  Accessible surface: 584.831  Positive charged surface: 406.771  Negative charged surface: 178.059  Volume: 301.875
  Hydrophobic surface: 428.728  Hydrophilic surface: 156.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.