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PUBCHEM-ZINC05790981

 MMsINC code: MMs03387113
Type: Neutral
Formula: C24H22N3O3+
SMILES:   Oc1ccc2c(cccc2)c1C1[n+]2c3c([nH]c2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C24H21N3O3/c1-3-30-23(29)20-14(2)25-24-26-17-10-6-7-11-18(17)27(24)22(20)21-16-9-5-4-8-15(16)12-13-19(21)28/h4-13,20,22H,2-3H2,1H3,(H2,25,26,28)/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.458 g/mol  logS: -6.55871  SlogP: 4.1176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.406971  Sterimol/B1: 2.66105  Sterimol/B2: 5.30783  Sterimol/B3: 6.1113
  Sterimol/B4: 7.38126  Sterimol/L: 14.026 
 
 Surface and Volume Properties
  Accessible surface: 607.766  Positive charged surface: 408.522  Negative charged surface: 197.651  Volume: 369.375
  Hydrophobic surface: 444.265  Hydrophilic surface: 163.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.