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PUBCHEM-ZINC06636683

 MMsINC code: MMs03832832
Type: Neutral
Formula: C24H33N3O2
SMILES:   Oc1ccc(cc1)CN1Cc2c(CC1C(=O)NCCCN(CC)CC)cccc2
InChI:   InChI=1/C24H33N3O2/c1-3-26(4-2)15-7-14-25-24(29)23-16-20-8-5-6-9-21(20)18-27(23)17-19-10-12-22(28)13-11-19/h5-6,8-13,23,28H,3-4,7,14-18H2,1-2H3,(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -3.7728  SlogP: 3.69997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04426  Sterimol/B1: 3.03061  Sterimol/B2: 4.18016  Sterimol/B3: 4.55386
  Sterimol/B4: 9.66826  Sterimol/L: 17.92 
 
 Surface and Volume Properties
  Accessible surface: 744.789  Positive charged surface: 516.375  Negative charged surface: 228.413  Volume: 413
  Hydrophobic surface: 612.546  Hydrophilic surface: 132.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03832833
PUBCHEM-ZINC06636683