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CHEMDIV-ZINC04873175

 MMsINC code: MMs00959049
Type: Neutral
Formula: C22H21N5O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C
InChI:   InChI=1/C22H21N5O3/c1-3-18(28)23-15-12-17-16(11-13(15)2)24-19-20(25-17)26-22(30)27(21(19)29)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,28)(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -3.99635  SlogP: 3.51709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143537  Sterimol/B1: 2.21076  Sterimol/B2: 2.51474  Sterimol/B3: 3.65006
  Sterimol/B4: 7.82946  Sterimol/L: 22.1272 
 
 Surface and Volume Properties
  Accessible surface: 691.224  Positive charged surface: 426.214  Negative charged surface: 265.01  Volume: 375.5
  Hydrophobic surface: 477.126  Hydrophilic surface: 214.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.