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PUBCHEM-ZINC02042682

 MMsINC code: MMs02863708
Type: Neutral
Formula: C21H33N3O
SMILES:   O(CC)c1c2ncc(C)c(NC(CCCN(CC)CC)C)c2ccc1
InChI:   InChI=1/C21H33N3O/c1-6-24(7-2)14-10-11-17(5)23-20-16(4)15-22-21-18(20)12-9-13-19(21)25-8-3/h9,12-13,15,17H,6-8,10-11,14H2,1-5H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.515 g/mol  logS: -3.591  SlogP: 4.86432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533331  Sterimol/B1: 2.18695  Sterimol/B2: 2.43617  Sterimol/B3: 5.03925
  Sterimol/B4: 7.08752  Sterimol/L: 20.0596 
 
 Surface and Volume Properties
  Accessible surface: 657.667  Positive charged surface: 493.526  Negative charged surface: 161.864  Volume: 377.625
  Hydrophobic surface: 535.501  Hydrophilic surface: 122.166
 
 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


MMs02863709
PUBCHEM-ZINC02042682