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CHEMDIV-ZINC04788641

 MMsINC code: MMs00955017
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCCC1)CCOC
InChI:   InChI=1/C22H27N3O3/c1-24-18-11-7-6-10-16(18)19-17(21(26)23-15-8-4-3-5-9-15)14-25(12-13-28-2)22(27)20(19)24/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.95276  SlogP: 3.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846463  Sterimol/B1: 2.98783  Sterimol/B2: 4.51372  Sterimol/B3: 6.0414
  Sterimol/B4: 8.55451  Sterimol/L: 15.8735 
 
 Surface and Volume Properties
  Accessible surface: 667.214  Positive charged surface: 504.578  Negative charged surface: 156.796  Volume: 375.5
  Hydrophobic surface: 614.793  Hydrophilic surface: 52.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.