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ASINEX-ZINC01379876

 MMsINC code: MMs00252407
Type: Ionized
Formula: C24H30N5O3+
SMILES:   O1CCOc2c1cc(NC(=O)C[NH+]1CCN(CC1)c1nc3c(n1C(C)C)cccc3)cc2
InChI:   InChI=1/C24H29N5O3/c1-17(2)29-20-6-4-3-5-19(20)26-24(29)28-11-9-27(10-12-28)16-23(30)25-18-7-8-21-22(15-18)32-14-13-31-21/h3-8,15,17H,9-14,16H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.536 g/mol  logS: -5.15053  SlogP: 1.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726531  Sterimol/B1: 2.47975  Sterimol/B2: 3.1247  Sterimol/B3: 6.70792
  Sterimol/B4: 6.71435  Sterimol/L: 22.2828 
 
 Surface and Volume Properties
  Accessible surface: 729.745  Positive charged surface: 531.574  Negative charged surface: 198.172  Volume: 428.25
  Hydrophobic surface: 582.621  Hydrophilic surface: 147.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00252406
ASINEX-ZINC01379876