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CHEMDIV-ZINC02952541

 MMsINC code: MMs00897463
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(c2ccc(cc2)CC(=O)NC2CCCCC2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H23N3O3/c26-20(23-16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)25-21(27)18-8-4-5-9-19(18)24-22(25)28/h4-5,8-13,16H,1-3,6-7,14H2,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.33451  SlogP: 3.87027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348218  Sterimol/B1: 2.50636  Sterimol/B2: 3.19763  Sterimol/B3: 4.02713
  Sterimol/B4: 7.13547  Sterimol/L: 20.1577 
 
 Surface and Volume Properties
  Accessible surface: 661.577  Positive charged surface: 435.093  Negative charged surface: 226.483  Volume: 360.375
  Hydrophobic surface: 534.584  Hydrophilic surface: 126.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.