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PUBCHEM-ZINC03678925

 MMsINC code: MMs03040304
Type: Neutral
Formula: C21H18N4O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1nc2c(nc1)cccc2)C
InChI:   InChI=1/C21H18N4O2/c1-27-21(26)17-10-13-12-6-2-3-7-14(12)24-19(13)20(25-17)18-11-22-15-8-4-5-9-16(15)23-18/h2-9,11,17,20,24-25H,10H2,1H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -3.38026  SlogP: 2.98327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177377  Sterimol/B1: 2.03766  Sterimol/B2: 2.13167  Sterimol/B3: 6.40536
  Sterimol/B4: 10.2968  Sterimol/L: 14.5807 
 
 Surface and Volume Properties
  Accessible surface: 589.731  Positive charged surface: 381.939  Negative charged surface: 203.453  Volume: 333.25
  Hydrophobic surface: 503.339  Hydrophilic surface: 86.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.