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PUBCHEM-ZINC03874328

 MMsINC code: MMs03082276
Type: Neutral
Formula: C21H23N5O5
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CCc1c2-c(nc([nH]c2C)N)nc1)CCC(O)=O
InChI:   InChI=1/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.445 g/mol  logS: -4.85006  SlogP: 1.63306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455968  Sterimol/B1: 3.57749  Sterimol/B2: 4.04303  Sterimol/B3: 4.81796
  Sterimol/B4: 6.49973  Sterimol/L: 19.5902 
 
 Surface and Volume Properties
  Accessible surface: 701.375  Positive charged surface: 427.663  Negative charged surface: 269.385  Volume: 384.625
  Hydrophobic surface: 328.422  Hydrophilic surface: 372.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03082277
PUBCHEM-ZINC03874328