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PUBCHEM-ZINC06757593

 MMsINC code: MMs03853207
Type: Neutral
Formula: C20H26N4O5
SMILES:   O1CCN(CC1)CCNC(=O)C(NC(=O)c1cc(-n2cccc2)ccc1O)CO
InChI:   InChI=1/C20H26N4O5/c25-14-17(20(28)21-5-8-23-9-11-29-12-10-23)22-19(27)16-13-15(3-4-18(16)26)24-6-1-2-7-24/h1-4,6-7,13,17,25-26H,5,8-12,14H2,(H,21,28)(H,22,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -1.48955  SlogP: -0.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428266  Sterimol/B1: 2.35996  Sterimol/B2: 3.80893  Sterimol/B3: 4.57763
  Sterimol/B4: 9.24214  Sterimol/L: 19.6042 
 
 Surface and Volume Properties
  Accessible surface: 702.236  Positive charged surface: 479.694  Negative charged surface: 222.543  Volume: 376.875
  Hydrophobic surface: 496.788  Hydrophilic surface: 205.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03853208
PUBCHEM-ZINC06757593