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NCID-ZINC04428783

 MMsINC code: MMs02387037
Type: Ionized
Formula: C24H34N3O+
SMILES:   O(C)c1cc2c(nc3c(ccc(c3)C)c2NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C24H33N3O/c1-6-27(7-2)14-8-9-18(4)25-24-20-12-10-17(3)15-23(20)26-22-13-11-19(28-5)16-21(22)24/h10-13,15-16,18H,6-9,14H2,1-5H3,(H,25,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.556 g/mol  logS: -5.39953  SlogP: 4.21032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121481  Sterimol/B1: 4.03197  Sterimol/B2: 6.08604  Sterimol/B3: 6.29139
  Sterimol/B4: 8.53323  Sterimol/L: 17.2099 
 
 Surface and Volume Properties
  Accessible surface: 715.717  Positive charged surface: 524.955  Negative charged surface: 183.835  Volume: 416.875
  Hydrophobic surface: 599.869  Hydrophilic surface: 115.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02387036
NCID-ZINC04428783