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CHEMDIV-ZINC06900095

 MMsINC code: MMs01058533
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C23H22N4O3/c1-3-11-26-20-10-5-4-9-18(20)19-13-24-27(23(30)22(19)26)14-21(29)25-17-8-6-7-16(12-17)15(2)28/h4-10,12-13H,3,11,14H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.96117  SlogP: 3.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113042  Sterimol/B1: 2.29283  Sterimol/B2: 2.38593  Sterimol/B3: 6.17676
  Sterimol/B4: 8.78029  Sterimol/L: 17.7869 
 
 Surface and Volume Properties
  Accessible surface: 685.829  Positive charged surface: 413.845  Negative charged surface: 266.134  Volume: 384.875
  Hydrophobic surface: 515.949  Hydrophilic surface: 169.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.