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PUBCHEM-ZINC04264982

 MMsINC code: MMs03109501
Type: Neutral
Formula: C23H20N4O2
SMILES:   o1cc(cc1)-c1cc2c(ncnc2NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C23H20N4O2/c1-28-18-3-5-21-19(11-18)16(12-25-21)6-8-24-23-20-10-15(17-7-9-29-13-17)2-4-22(20)26-14-27-23/h2-5,7,9-14,25H,6,8H2,1H3,(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -6.43682  SlogP: 5.03427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112774  Sterimol/B1: 2.5688  Sterimol/B2: 4.78774  Sterimol/B3: 6.67742
  Sterimol/B4: 8.49835  Sterimol/L: 18.2734 
 
 Surface and Volume Properties
  Accessible surface: 675.5  Positive charged surface: 406.779  Negative charged surface: 257.796  Volume: 370.125
  Hydrophobic surface: 522.771  Hydrophilic surface: 152.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.