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CHEMDIV-ZINC04929319

MMsINC code: MMs00969310

Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)CCC
InChI:   InChI=1/C25H22N4O2/c1-2-13-29-15-17-8-6-10-19(22(17)25(29)31)24(30)26-18-9-5-7-16(14-18)23-27-20-11-3-4-12-21(20)28-23/h3-12,14H,2,13,15H2,1H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.15175  SlogP: 5.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630927  Sterimol/B1: 1.99917  Sterimol/B2: 2.5022  Sterimol/B3: 5.04436
  Sterimol/B4: 10.5354  Sterimol/L: 16.5921 
 
 Surface and Volume Properties
  Accessible surface: 711.376  Positive charged surface: 442.978  Negative charged surface: 268.398  Volume: 396
  Hydrophobic surface: 594.22  Hydrophilic surface: 117.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.