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PUBCHEM-ZINC03737852

 MMsINC code: MMs03064934
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.925 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: 0.0681189  Sterimol/B1: 2.65695  Sterimol/B2: 3.07327  Sterimol/B3: 5.15893
  Sterimol/B4: 8.67026  Sterimol/L: 20.6845 
 
 Surface and Volume Properties
  Accessible surface: 743.302  Positive charged surface: 512.945  Negative charged surface: 225.203  Volume: 425.625
  Hydrophobic surface: 661.143  Hydrophilic surface: 82.159
 
 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:


MMs03064933
PUBCHEM-ZINC03737852