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CHEMDIV-ZINC03015032

 MMsINC code: MMs00902209
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.231 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: 0.02952  Sterimol/B1: 2.39063  Sterimol/B2: 2.53371  Sterimol/B3: 4.93803
  Sterimol/B4: 5.5329  Sterimol/L: 20.3804 
 
 Surface and Volume Properties
  Accessible surface: 612.037  Positive charged surface: 395.758  Negative charged surface: 216.279  Volume: 345.25
  Hydrophobic surface: 474.098  Hydrophilic surface: 137.939
 
 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.