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NCID-ZINC01730817

 MMsINC code: MMs02353667
Type: Neutral
Formula: C24H36N2O2
SMILES:   O(CC)C(=O)NCC(C(C)C)(CCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H36N2O2/c1-6-26(7-2)17-16-24(19(4)5,18-25-23(27)28-8-3)22-15-11-13-20-12-9-10-14-21(20)22/h9-15,19H,6-8,16-18H2,1-5H3,(H,25,27)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.564 g/mol  logS: -5.73524  SlogP: 5.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192127  Sterimol/B1: 4.17174  Sterimol/B2: 5.41419  Sterimol/B3: 5.86455
  Sterimol/B4: 6.61298  Sterimol/L: 17.2071 
 
 Surface and Volume Properties
  Accessible surface: 679.627  Positive charged surface: 465.411  Negative charged surface: 211.254  Volume: 410.75
  Hydrophobic surface: 544.231  Hydrophilic surface: 135.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02353668
NCID-ZINC01730817