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ENAMINE-ZINC05072049

 MMsINC code: MMs01583211
Type: Neutral
Formula: C23H18N4O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C23H18N4O/c28-23-26-20(15-9-3-1-4-10-15)19(21(27-23)16-11-5-2-6-12-16)22-24-17-13-7-8-14-18(17)25-22/h1-14,20H,(H,24,25)(H2,26,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -5.88935  SlogP: 4.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235138  Sterimol/B1: 2.59466  Sterimol/B2: 3.63808  Sterimol/B3: 5.46765
  Sterimol/B4: 8.16719  Sterimol/L: 11.8625 
 
 Surface and Volume Properties
  Accessible surface: 601.508  Positive charged surface: 350.121  Negative charged surface: 251.387  Volume: 352.625
  Hydrophobic surface: 489.293  Hydrophilic surface: 112.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.