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AURORAFEINCHEMIE-ZINC04088821

 MMsINC code: MMs00468320
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C
InChI:   InChI=1/C24H24N4O3/c1-14-22-18(17-9-5-6-10-19(17)28-22)12-20(26-14)24(30)27-15(2)23(29)25-13-16-8-4-7-11-21(16)31-3/h4-12,15,28H,13H2,1-3H3,(H,25,29)(H,27,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.19382  SlogP: 3.73422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463243  Sterimol/B1: 1.969  Sterimol/B2: 4.0367  Sterimol/B3: 5.03037
  Sterimol/B4: 7.94504  Sterimol/L: 22.4896 
 
 Surface and Volume Properties
  Accessible surface: 735.039  Positive charged surface: 456.154  Negative charged surface: 266.916  Volume: 403.25
  Hydrophobic surface: 602.63  Hydrophilic surface: 132.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.