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PUBCHEM-ZINC03696162

 MMsINC code: MMs03046202
Type: Ionized
Formula: C24H37N3O2+2
SMILES:   O(CC[NH+](CC)CC)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H35N3O2/c1-6-27(7-2)14-15-29-23-17-21-19(16-22(23)28-5)12-13-25-24(21)18-8-10-20(11-9-18)26(3)4/h8-11,16-17,24-25H,6-7,12-15H2,1-5H3/p+2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -3.60885  SlogP: 1.36907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987821  Sterimol/B1: 2.86006  Sterimol/B2: 3.50479  Sterimol/B3: 4.49203
  Sterimol/B4: 10.6671  Sterimol/L: 16.6446 
 
 Surface and Volume Properties
  Accessible surface: 743.145  Positive charged surface: 629.486  Negative charged surface: 113.66  Volume: 434
  Hydrophobic surface: 643.077  Hydrophilic surface: 100.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03046201
PUBCHEM-ZINC03696162