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PUBCHEM-ZINC04756143

 MMsINC code: MMs03166533
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCCCC)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C23H29N3O2/c1-3-4-5-9-14-24-23(27)16-19(18-11-6-7-12-21(18)28-2)20-17-25-22-13-8-10-15-26(20)22/h6-8,10-13,15,17,19H,3-5,9,14,16H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.62564  SlogP: 4.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951343  Sterimol/B1: 4.56997  Sterimol/B2: 4.97458  Sterimol/B3: 5.35043
  Sterimol/B4: 7.52502  Sterimol/L: 19.7282 
 
 Surface and Volume Properties
  Accessible surface: 709.736  Positive charged surface: 513.501  Negative charged surface: 196.235  Volume: 394
  Hydrophobic surface: 631.318  Hydrophilic surface: 78.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.