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PUBCHEM-ZINC04144916

 MMsINC code: MMs03093863
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(CC)c1ccc(\N=C\2/c3c(N(CN4CC(CCC4)C)C/2=O)cccc3)cc1
InChI:   InChI=1/C23H27N3O2/c1-3-28-19-12-10-18(11-13-19)24-22-20-8-4-5-9-21(20)26(23(22)27)16-25-14-6-7-17(2)15-25/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3/b24-22+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.79026  SlogP: 4.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045613  Sterimol/B1: 2.91607  Sterimol/B2: 4.39734  Sterimol/B3: 4.89345
  Sterimol/B4: 5.04798  Sterimol/L: 19.9213 
 
 Surface and Volume Properties
  Accessible surface: 669.795  Positive charged surface: 461.084  Negative charged surface: 208.711  Volume: 380.25
  Hydrophobic surface: 561.778  Hydrophilic surface: 108.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.