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CHEMDIV-ZINC06797522

 MMsINC code: MMs01026018
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C22H22N4O3/c1-29-17-7-2-6-16(14-17)15-24-20(27)10-5-13-26-21-18(8-3-11-23-21)25-12-4-9-19(25)22(26)28/h2-4,6-9,11-12,14H,5,10,13,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.04505  SlogP: 3.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253417  Sterimol/B1: 2.78966  Sterimol/B2: 3.87581  Sterimol/B3: 4.11492
  Sterimol/B4: 6.99003  Sterimol/L: 20.7871 
 
 Surface and Volume Properties
  Accessible surface: 691.935  Positive charged surface: 452.883  Negative charged surface: 239.052  Volume: 375.25
  Hydrophobic surface: 559.625  Hydrophilic surface: 132.31
 
 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.