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ASINEX-ZINC04937132

 MMsINC code: MMs00405820
Type: Ionized
Formula: C21H23N4O4+
SMILES:   O1CC[NH+](CC1)Cc1[nH]c2c(n1)cc(NC(=O)c1ccc(cc1)C(OC)=O)cc2
InChI:   InChI=1/C21H22N4O4/c1-28-21(27)15-4-2-14(3-5-15)20(26)22-16-6-7-17-18(12-16)24-19(23-17)13-25-8-10-29-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -4.12666  SlogP: 1.2833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248539  Sterimol/B1: 3.20668  Sterimol/B2: 4.03214  Sterimol/B3: 4.08842
  Sterimol/B4: 6.12607  Sterimol/L: 21.261 
 
 Surface and Volume Properties
  Accessible surface: 696.712  Positive charged surface: 503.848  Negative charged surface: 192.864  Volume: 373.25
  Hydrophobic surface: 544.819  Hydrophilic surface: 151.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs00405819
ASINEX-ZINC04937132