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PUBCHEM-ZINC03737873

 MMsINC code: MMs03064956
Type: Ionized
Formula: C28H31N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCC)cc1CC
InChI:   InChI=1/C28H30N2O2/c1-3-20-16-21(31-4-2)10-12-23(20)27-28-24(14-15-29-27)25-17-22(11-13-26(25)30-28)32-18-19-8-6-5-7-9-19/h5-13,16-17,27,29-30H,3-4,14-15,18H2,1-2H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.568 g/mol  logS: -6.68059  SlogP: 5.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752372  Sterimol/B1: 2.08067  Sterimol/B2: 3.09138  Sterimol/B3: 7.03642
  Sterimol/B4: 8.88814  Sterimol/L: 22.2023 
 
 Surface and Volume Properties
  Accessible surface: 783.736  Positive charged surface: 532.049  Negative charged surface: 246.57  Volume: 445.125
  Hydrophobic surface: 679.492  Hydrophilic surface: 104.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03064955
PUBCHEM-ZINC03737873