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PUBCHEM-ZINC03738937

 MMsINC code: MMs03065566
Type: Ionized
Formula: C27H29N2O2+
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-17-14-18(2)24-20-12-13-28-25(26(20)29-22(24)15-17)21-10-7-11-23(30-3)27(21)31-16-19-8-5-4-6-9-19/h4-11,14-15,25,28-29H,12-13,16H2,1-3H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.541 g/mol  logS: -6.31208  SlogP: 4.94311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106873  Sterimol/B1: 3.2161  Sterimol/B2: 4.2458  Sterimol/B3: 5.69874
  Sterimol/B4: 8.8177  Sterimol/L: 15.698 
 
 Surface and Volume Properties
  Accessible surface: 685.169  Positive charged surface: 481.401  Negative charged surface: 198.551  Volume: 426.375
  Hydrophobic surface: 637.992  Hydrophilic surface: 47.177
 
 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:


MMs03065565
PUBCHEM-ZINC03738937