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PUBCHEM-ZINC05689938

 MMsINC code: MMs03349734
Type: Neutral
Formula: C27H30N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CCC(C)C)c1ccccc1
InChI:   InChI=1/C27H29N3O/c1-20(2)17-18-30-25-16-10-9-15-23(25)28-26(30)24(19-21-11-5-3-6-12-21)29-27(31)22-13-7-4-8-14-22/h3-16,20,24H,17-19H2,1-2H3,(H,29,31)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.557 g/mol  logS: -6.80884  SlogP: 5.57717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224318  Sterimol/B1: 3.34118  Sterimol/B2: 4.02403  Sterimol/B3: 5.09658
  Sterimol/B4: 9.36236  Sterimol/L: 15.4835 
 
 Surface and Volume Properties
  Accessible surface: 707.008  Positive charged surface: 436.719  Negative charged surface: 270.29  Volume: 431.125
  Hydrophobic surface: 615.677  Hydrophilic surface: 91.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.