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IFLAB-ZINC04279972

 MMsINC code: MMs02035856
Type: Neutral
Formula: C19H28N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1ccc(cc1)CCCC)C(O)=O
InChI:   InChI=1/C19H28N2O4/c1-2-3-5-14-7-9-15(10-8-14)21-18(22)12-17(19(23)24)20-13-16-6-4-11-25-16/h7-10,16-17,20H,2-6,11-13H2,1H3,(H,21,22)(H,23,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -3.94627  SlogP: 2.57957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347131  Sterimol/B1: 2.17068  Sterimol/B2: 4.32572  Sterimol/B3: 4.82429
  Sterimol/B4: 7.18492  Sterimol/L: 17.8134 
 
 Surface and Volume Properties
  Accessible surface: 669.002  Positive charged surface: 490.518  Negative charged surface: 178.484  Volume: 351.5
  Hydrophobic surface: 511.32  Hydrophilic surface: 157.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.