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CHEMDIV-ZINC06751952

 MMsINC code: MMs01015060
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1
InChI:   InChI=1/C22H23N3O3/c1-28-17-7-5-6-15(12-17)14-23-21(26)16-9-10-18-19(13-16)24-20-8-3-2-4-11-25(20)22(18)27/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.68594  SlogP: 3.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394962  Sterimol/B1: 2.16544  Sterimol/B2: 2.35233  Sterimol/B3: 5.35325
  Sterimol/B4: 6.67778  Sterimol/L: 20.206 
 
 Surface and Volume Properties
  Accessible surface: 657.865  Positive charged surface: 447.01  Negative charged surface: 210.855  Volume: 361.375
  Hydrophobic surface: 552.078  Hydrophilic surface: 105.787
 
 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.