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PUBCHEM-ZINC03738275

 MMsINC code: MMs03065248
Type: Ionized
Formula: C27H29N2O2+
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-18-8-10-23-22(16-18)21-12-14-28-26(27(21)29-23)20-9-11-24(25(17-20)30-2)31-15-13-19-6-4-3-5-7-19/h3-11,16-17,26,28-29H,12-15H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.541 g/mol  logS: -5.89963  SlogP: 4.41076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919618  Sterimol/B1: 2.29875  Sterimol/B2: 4.18697  Sterimol/B3: 4.67687
  Sterimol/B4: 10.4209  Sterimol/L: 19.2309 
 
 Surface and Volume Properties
  Accessible surface: 765.289  Positive charged surface: 536.232  Negative charged surface: 222.51  Volume: 426.75
  Hydrophobic surface: 699.105  Hydrophilic surface: 66.184
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03065247
PUBCHEM-ZINC03738275