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CHEMBLOCK-ZINC04721493

 MMsINC code: MMs00573340
Type: Neutral
Formula: C24H37N3O
SMILES:   O=C(NC1(CCCCC1)CN1CCCC1)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C24H37N3O/c1-19(2)20-11-10-12-21(17-20)23(3,4)25-22(28)26-24(13-6-5-7-14-24)18-27-15-8-9-16-27/h10-12,17H,1,5-9,13-16,18H2,2-4H3,(H2,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.58 g/mol  logS: -5.37515  SlogP: 5.3642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230847  Sterimol/B1: 3.73347  Sterimol/B2: 4.20227  Sterimol/B3: 6.39357
  Sterimol/B4: 7.53216  Sterimol/L: 14.5489 
 
 Surface and Volume Properties
  Accessible surface: 685.577  Positive charged surface: 493.168  Negative charged surface: 192.41  Volume: 412.625
  Hydrophobic surface: 610.231  Hydrophilic surface: 75.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00573341
CHEMBLOCK-ZINC04721493