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PUBCHEM-ZINC05858571

 MMsINC code: MMs03421151
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(NC(CC(C)C)c1[nH]c2c(n1)cccc2)\C=C/c1ccccc1
InChI:   InChI=1/C21H23N3O/c1-15(2)14-19(21-23-17-10-6-7-11-18(17)24-21)22-20(25)13-12-16-8-4-3-5-9-16/h3-13,15,19H,14H2,1-2H3,(H,22,25)(H,23,24)/b13-12-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -5.61567  SlogP: 4.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135528  Sterimol/B1: 2.48731  Sterimol/B2: 3.90834  Sterimol/B3: 6.02537
  Sterimol/B4: 6.1443  Sterimol/L: 17.3685 
 
 Surface and Volume Properties
  Accessible surface: 616.676  Positive charged surface: 387.798  Negative charged surface: 228.878  Volume: 341.625
  Hydrophobic surface: 527.978  Hydrophilic surface: 88.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.