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PUBCHEM-ZINC06063778

 MMsINC code: MMs03519023
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(C)c1cc(N2CC(CC2=O)c2[n+](c3c([nH]2)cccc3)Cc2cc(ccc2C)C)ccc
1
InChI:   InChI=1/C27H27N3O2/c1-18-11-12-19(2)20(13-18)16-30-25-10-5-4-9-24(25)28-27(30)21-14-26(31)29(17-21)22-7-6-8-23(15-22)32-3/h4-13,15,21H,14,16-17H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -6.10293  SlogP: 4.91604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859803  Sterimol/B1: 2.22521  Sterimol/B2: 4.18327  Sterimol/B3: 4.65178
  Sterimol/B4: 10.4611  Sterimol/L: 18.5612 
 
 Surface and Volume Properties
  Accessible surface: 697.03  Positive charged surface: 448.679  Negative charged surface: 248.351  Volume: 422.125
  Hydrophobic surface: 610.335  Hydrophilic surface: 86.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.