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PUBCHEM-ZINC06694752

 MMsINC code: MMs03842912
Type: Neutral
Formula: C21H19N5O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)Nc1[nH]c2c(n1)cccc2)CO
InChI:   InChI=1/C21H19N5O4/c27-12-17(20(30)25-21-23-15-5-1-2-6-16(15)24-21)22-19(29)14-11-13(7-8-18(14)28)26-9-3-4-10-26/h1-11,17,27-28H,12H2,(H,22,29)(H2,23,24,25,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -4.14548  SlogP: 1.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366194  Sterimol/B1: 2.62612  Sterimol/B2: 3.82872  Sterimol/B3: 5.14652
  Sterimol/B4: 7.79061  Sterimol/L: 18.4731 
 
 Surface and Volume Properties
  Accessible surface: 681.836  Positive charged surface: 381.06  Negative charged surface: 300.776  Volume: 367.625
  Hydrophobic surface: 436.104  Hydrophilic surface: 245.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.