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PUBCHEM-ZINC06227512

MMsINC code: MMs03622579

Type: Neutral
Formula: C18H20N2O3
SMILES:   OCCN(C(=O)c1ccccc1)CCNC(=O)c1ccccc1
InChI:   InChI=1/C18H20N2O3/c21-14-13-20(18(23)16-9-5-2-6-10-16)12-11-19-17(22)15-7-3-1-4-8-15/h1-10,21H,11-14H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.16295  SlogP: 1.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898104  Sterimol/B1: 3.24055  Sterimol/B2: 4.56143  Sterimol/B3: 5.48768
  Sterimol/B4: 6.3258  Sterimol/L: 15.2145 
 
 Surface and Volume Properties
  Accessible surface: 573.85  Positive charged surface: 352.013  Negative charged surface: 221.837  Volume: 309.375
  Hydrophobic surface: 464.852  Hydrophilic surface: 108.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.