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PUBCHEM-ZINC06218569

 MMsINC code: MMs03617640
Type: Neutral
Formula: C21H31N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC1(CCCCCC)C
InChI:   InChI=1/C21H31N3O3/c1-5-6-7-8-13-21(4)19(26)24(20(27)23-21)14-18(25)22-17-11-9-16(10-12-17)15(2)3/h9-12,15H,5-8,13-14H2,1-4H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -6.45235  SlogP: 4.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286335  Sterimol/B1: 3.12919  Sterimol/B2: 3.86231  Sterimol/B3: 3.99391
  Sterimol/B4: 5.35896  Sterimol/L: 23.5498 
 
 Surface and Volume Properties
  Accessible surface: 708.232  Positive charged surface: 486.278  Negative charged surface: 221.954  Volume: 379.875
  Hydrophobic surface: 496.386  Hydrophilic surface: 211.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.