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PUBCHEM-ZINC06571019

 MMsINC code: MMs03803572
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccncc1
InChI:   InChI=1/C19H22N2O3/c1-24-16-6-4-5-15(13-16)18(14-8-10-20-11-9-14)21-12-3-2-7-17(21)19(22)23/h4-6,8-11,13,17-18H,2-3,7,12H2,1H3,(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.56646  SlogP: 3.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174482  Sterimol/B1: 3.20521  Sterimol/B2: 4.84005  Sterimol/B3: 4.88539
  Sterimol/B4: 6.61449  Sterimol/L: 14.078 
 
 Surface and Volume Properties
  Accessible surface: 540.966  Positive charged surface: 415.618  Negative charged surface: 125.348  Volume: 316.625
  Hydrophobic surface: 455.679  Hydrophilic surface: 85.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.