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PUBCHEM-ZINC06267598

 MMsINC code: MMs03648644
Type: Ionized
Formula: C25H28N3O+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCC[NH3+])cc1
InChI:   InChI=1/C25H27N3O/c1-18-10-12-24(27-16-18)25-21(9-5-6-14-26)22-15-20(11-13-23(22)28-25)29-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,15-16,28H,5-6,9,14,17,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -4.86491  SlogP: 4.94829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372806  Sterimol/B1: 3.77603  Sterimol/B2: 3.85919  Sterimol/B3: 4.09463
  Sterimol/B4: 8.96172  Sterimol/L: 20.4075 
 
 Surface and Volume Properties
  Accessible surface: 738.194  Positive charged surface: 509.765  Negative charged surface: 223.583  Volume: 406.625
  Hydrophobic surface: 621.668  Hydrophilic surface: 116.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03648643
PUBCHEM-ZINC06267598