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PUBCHEM-ZINC03737853

 MMsINC code: MMs03064936
Type: Ionized
Formula: C27H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OC)cc1CC
InChI:   InChI=1/C27H28N2O2/c1-3-19-15-20(30-2)9-11-22(19)26-27-23(13-14-28-26)24-16-21(10-12-25(24)29-27)31-17-18-7-5-4-6-8-18/h4-12,15-16,26,28-29H,3,13-14,17H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.541 g/mol  logS: -6.35338  SlogP: 4.88864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832154  Sterimol/B1: 2.04241  Sterimol/B2: 3.52707  Sterimol/B3: 6.94681
  Sterimol/B4: 7.75996  Sterimol/L: 20.683 
 
 Surface and Volume Properties
  Accessible surface: 743.41  Positive charged surface: 511.763  Negative charged surface: 225.677  Volume: 428.375
  Hydrophobic surface: 660.585  Hydrophilic surface: 82.825
 
 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: 0
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Parent related molecule:


MMs03064935
PUBCHEM-ZINC03737853