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PUBCHEM-ZINC03736379

 MMsINC code: MMs03063868
Type: Ionized
Formula: C25H23N2O3+
SMILES:   O1c2cc(ccc2OC1)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H22N2O3/c1-2-4-16(5-3-1)14-28-18-7-8-21-20(13-18)19-10-11-26-24(25(19)27-21)17-6-9-22-23(12-17)30-15-29-22/h1-9,12-13,24,26-27H,10-11,14-15H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.47 g/mol  logS: -5.26896  SlogP: 4.04637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458225  Sterimol/B1: 3.45785  Sterimol/B2: 4.1514  Sterimol/B3: 4.65797
  Sterimol/B4: 5.63138  Sterimol/L: 21.9101 
 
 Surface and Volume Properties
  Accessible surface: 693.194  Positive charged surface: 462.829  Negative charged surface: 224.41  Volume: 387.5
  Hydrophobic surface: 577.63  Hydrophilic surface: 115.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03063867
PUBCHEM-ZINC03736379