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IBS-ZINC02216200

 MMsINC code: MMs01805642
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2n(ncc12)-c1ccccc1)C(C)C
InChI:   InChI=1/C21H20N4O/c1-15(2)19-23-20-18(13-22-25(20)17-11-7-4-8-12-17)21(26)24(19)14-16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -4.72943  SlogP: 4.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140316  Sterimol/B1: 2.72408  Sterimol/B2: 3.54976  Sterimol/B3: 4.69172
  Sterimol/B4: 8.1255  Sterimol/L: 15.5284 
 
 Surface and Volume Properties
  Accessible surface: 589.415  Positive charged surface: 338.688  Negative charged surface: 250.727  Volume: 340.75
  Hydrophobic surface: 503.702  Hydrophilic surface: 85.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.