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AURORAFEINCHEMIE-ZINC06653283

 MMsINC code: MMs00477217
Type: Neutral
Formula: C21H24N4O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O3/c1-4-28-15-11-9-14(10-12-15)19(26)24-18(13(2)3)20(27)25-21-22-16-7-5-6-8-17(16)23-21/h5-13,18H,4H2,1-3H3,(H,24,26)(H2,22,23,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -5.65722  SlogP: 3.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422842  Sterimol/B1: 2.59658  Sterimol/B2: 3.5957  Sterimol/B3: 4.17838
  Sterimol/B4: 9.01296  Sterimol/L: 20.6824 
 
 Surface and Volume Properties
  Accessible surface: 682.117  Positive charged surface: 425.534  Negative charged surface: 256.582  Volume: 365.875
  Hydrophobic surface: 505.107  Hydrophilic surface: 177.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.