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PUBCHEM-ZINC03759007

 MMsINC code: MMs03072755
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C20H24N2O3/c1-2-25-18-7-5-15(6-8-18)19(17-4-3-11-21-14-17)22-12-9-16(10-13-22)20(23)24/h3-8,11,14,16,19H,2,9-10,12-13H2,1H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.44838  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123809  Sterimol/B1: 3.36742  Sterimol/B2: 4.27406  Sterimol/B3: 4.78584
  Sterimol/B4: 8.63341  Sterimol/L: 16.2062 
 
 Surface and Volume Properties
  Accessible surface: 604.885  Positive charged surface: 431.188  Negative charged surface: 173.697  Volume: 337.5
  Hydrophobic surface: 467.577  Hydrophilic surface: 137.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.