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PUBCHEM-ZINC03686985

MMsINC code: MMs03041765

Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C24H27N3O2/c1-3-29-22-12-10-19(17-8-6-14-26-24(17)22)23-18(7-4-5-13-25)20-15-16(28-2)9-11-21(20)27-23/h6,8-12,14-15,27H,3-5,7,13,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.19201  SlogP: 4.35497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144382  Sterimol/B1: 2.76587  Sterimol/B2: 3.57461  Sterimol/B3: 7.04895
  Sterimol/B4: 9.04519  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 718.96  Positive charged surface: 560.059  Negative charged surface: 151.34  Volume: 401
  Hydrophobic surface: 566.441  Hydrophilic surface: 152.519
 
 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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MMs03041764
PUBCHEM-ZINC03686985