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PUBCHEM-ZINC06024648

 MMsINC code: MMs03499612
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(CC)c1cc2c([nH]c(-c3nc4c(cccc4)c(OC)c3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H27N3O2/c1-3-29-16-11-12-21-19(14-16)17(8-6-7-13-25)24(27-21)22-15-23(28-2)18-9-4-5-10-20(18)26-22/h4-5,9-12,14-15,27H,3,6-8,13,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.16081  SlogP: 4.35497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627808  Sterimol/B1: 3.52258  Sterimol/B2: 4.17071  Sterimol/B3: 7.02333
  Sterimol/B4: 7.04508  Sterimol/L: 19.4192 
 
 Surface and Volume Properties
  Accessible surface: 714.675  Positive charged surface: 525.194  Negative charged surface: 179.102  Volume: 402
  Hydrophobic surface: 568.428  Hydrophilic surface: 146.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03499611
PUBCHEM-ZINC06024648