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AURORAFEINCHEMIE-ZINC04082604

 MMsINC code: MMs00467350
Type: Neutral
Formula: C21H31FN4O3
SMILES:   Fc1ccc(NC(=O)C(NC(=O)C2CCN(CC2)C(=O)C(N)CC(C)C)C)cc1
InChI:   InChI=1/C21H31FN4O3/c1-13(2)12-18(23)21(29)26-10-8-15(9-11-26)20(28)24-14(3)19(27)25-17-6-4-16(22)5-7-17/h4-7,13-15,18H,8-12,23H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.502 g/mol  logS: -4.00795  SlogP: 1.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440473  Sterimol/B1: 2.39554  Sterimol/B2: 2.53482  Sterimol/B3: 5.2619
  Sterimol/B4: 9.03942  Sterimol/L: 19.0462 
 
 Surface and Volume Properties
  Accessible surface: 706.209  Positive charged surface: 470.857  Negative charged surface: 235.352  Volume: 395.625
  Hydrophobic surface: 503.591  Hydrophilic surface: 202.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467351
AURORAFEINCHEMIE-ZINC04082604