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IFLAB-ZINC04193149

 MMsINC code: MMs02027553
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1c2c3CCCN4CCCc(c34)cc2C=C(C(=O)Nc2cc(OC)ccc2)C1=N
InChI:   InChI=1/C23H23N3O3/c1-28-17-7-2-6-16(13-17)25-23(27)19-12-15-11-14-5-3-9-26-10-4-8-18(20(14)26)21(15)29-22(19)24/h2,6-7,11-13,24H,3-5,8-10H2,1H3,(H,25,27)/b24-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.72685  SlogP: 3.78571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266959  Sterimol/B1: 2.31399  Sterimol/B2: 3.07089  Sterimol/B3: 4.33686
  Sterimol/B4: 6.60417  Sterimol/L: 19.1034 
 
 Surface and Volume Properties
  Accessible surface: 645.316  Positive charged surface: 473.134  Negative charged surface: 172.182  Volume: 370.5
  Hydrophobic surface: 530.657  Hydrophilic surface: 114.659
 
 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.