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ASINEX-ZINC04999676

 MMsINC code: MMs00428636
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O1CC[NH+](CC1)CC\N=C(\C)/C1C(=NN(C1=O)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-18(25-12-13-27-14-16-31-17-15-27)22-23(19-6-4-3-5-7-19)26-28(24(22)29)20-8-10-21(30-2)11-9-20/h3-11,22H,12-17H2,1-2H3/p+1/b25-18-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.34108  SlogP: 1.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810242  Sterimol/B1: 2.39854  Sterimol/B2: 6.78439  Sterimol/B3: 6.94585
  Sterimol/B4: 8.75643  Sterimol/L: 17.0822 
 
 Surface and Volume Properties
  Accessible surface: 737.767  Positive charged surface: 523.715  Negative charged surface: 214.053  Volume: 425.375
  Hydrophobic surface: 652.491  Hydrophilic surface: 85.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00428633
ASINEX-ZINC04999676