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ASINEX-ZINC04373748

 MMsINC code: MMs00327914
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2)CC1)c1nccnc1
InChI:   InChI=1/C21H25N5O3/c1-15(27)24-18(13-16-5-3-2-4-6-16)20(28)25-17-7-11-26(12-8-17)21(29)19-14-22-9-10-23-19/h2-6,9-10,14,17-18H,7-8,11-13H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -1.79591  SlogP: 0.94477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587914  Sterimol/B1: 2.46362  Sterimol/B2: 3.35642  Sterimol/B3: 4.95985
  Sterimol/B4: 9.03584  Sterimol/L: 19.5049 
 
 Surface and Volume Properties
  Accessible surface: 669.902  Positive charged surface: 479.891  Negative charged surface: 190.011  Volume: 377.375
  Hydrophobic surface: 544.798  Hydrophilic surface: 125.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.