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CHEMDIV-ZINC04766943

 MMsINC code: MMs00952150
Type: Neutral
Formula: C23H27N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C23H27N3O3/c1-3-26(17-9-6-8-16(2)14-17)13-7-12-24-21(27)15-19-18-10-4-5-11-20(18)25-22(19)23(28)29/h4-6,8-11,14,25H,3,7,12-13,15H2,1-2H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.72935  SlogP: 3.74979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03052  Sterimol/B1: 2.32031  Sterimol/B2: 2.44477  Sterimol/B3: 4.5005
  Sterimol/B4: 9.35285  Sterimol/L: 20.3533 
 
 Surface and Volume Properties
  Accessible surface: 711.709  Positive charged surface: 457.953  Negative charged surface: 249.759  Volume: 392.5
  Hydrophobic surface: 525.328  Hydrophilic surface: 186.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00952151
CHEMDIV-ZINC04766943