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CHEMDIV-ZINC03015031

 MMsINC code: MMs00902208
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)NC1CCCCC1C)c1ncccc1
InChI:   InChI=1/C21H21N3O3/c1-13-6-2-3-7-17(13)23-19(25)14-9-10-15-16(12-14)21(27)24(20(15)26)18-8-4-5-11-22-18/h4-5,8-13,17H,2-3,6-7H2,1H3,(H,23,25)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.63075  SlogP: 3.1907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505454  Sterimol/B1: 2.23011  Sterimol/B2: 3.56579  Sterimol/B3: 4.60422
  Sterimol/B4: 6.61534  Sterimol/L: 19.0839 
 
 Surface and Volume Properties
  Accessible surface: 608.459  Positive charged surface: 386.621  Negative charged surface: 221.838  Volume: 343
  Hydrophobic surface: 470.05  Hydrophilic surface: 138.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.