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PUBCHEM-ZINC06345525

 MMsINC code: MMs03678981
Type: Neutral
Formula: C21H33N3O3
SMILES:   OCC(NC(=O)c1ccncc1)C(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C21H33N3O3/c25-16-19(24-20(26)17-12-14-22-15-13-17)21(27)23-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-15,18-19,25H,1-11,16H2,(H,23,27)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -4.80536  SlogP: 2.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177395  Sterimol/B1: 3.48538  Sterimol/B2: 3.90286  Sterimol/B3: 6.0353
  Sterimol/B4: 6.2151  Sterimol/L: 16.171 
 
 Surface and Volume Properties
  Accessible surface: 629.516  Positive charged surface: 462.063  Negative charged surface: 167.453  Volume: 384.5
  Hydrophobic surface: 518.55  Hydrophilic surface: 110.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.