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ASINEX-ZINC04930677

 MMsINC code: MMs00405017
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O(CCCC)c1ccc(NC(=O)C[NH+]2CC(N(CC2)c2cc(ccc2)C)C)cc1
InChI:   InChI=1/C24H33N3O2/c1-4-5-15-29-23-11-9-21(10-12-23)25-24(28)18-26-13-14-27(20(3)17-26)22-8-6-7-19(2)16-22/h6-12,16,20H,4-5,13-15,17-18H2,1-3H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.22677  SlogP: 2.90602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291848  Sterimol/B1: 3.00333  Sterimol/B2: 3.5098  Sterimol/B3: 4.70923
  Sterimol/B4: 5.78868  Sterimol/L: 25.6852 
 
 Surface and Volume Properties
  Accessible surface: 771.282  Positive charged surface: 557.562  Negative charged surface: 213.72  Volume: 423.5
  Hydrophobic surface: 664.466  Hydrophilic surface: 106.816
 
 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:


MMs00405016
ASINEX-ZINC04930677