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PUBCHEM-ZINC03735213

 MMsINC code: MMs03063418
Type: Ionized
Formula: C27H29N2O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-17-13-18(2)25-21-11-12-28-26(27(21)29-22(25)14-17)20-9-10-23(24(15-20)30-3)31-16-19-7-5-4-6-8-19/h4-10,13-15,26,28-29H,11-12,16H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7097 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: 0.0872266  Sterimol/B1: 2.13772  Sterimol/B2: 3.57404  Sterimol/B3: 5.42458
  Sterimol/B4: 9.48841  Sterimol/L: 20.0266 
 
 Surface and Volume Properties
  Accessible surface: 748.509  Positive charged surface: 523.184  Negative charged surface: 219.92  Volume: 427
  Hydrophobic surface: 684.424  Hydrophilic surface: 64.085
 
 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:


MMs03063417
PUBCHEM-ZINC03735213