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ANALYTICONDISCOVERY-ZINC08295590

 MMsINC code: MMs00039157
Type: Neutral
Formula: C24H45N5O3
SMILES:   O=C(N(CC)C(=O)NCCCN(C)C)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H45N5O3/c1-5-19-18-28(24(32)26-21-11-8-7-9-12-21)16-13-20(19)17-22(30)29(6-2)23(31)25-14-10-15-27(3)4/h19-21H,5-18H2,1-4H3,(H,25,31)(H,26,32)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.656 g/mol  logS: -2.91908  SlogP: 3.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441746  Sterimol/B1: 2.47235  Sterimol/B2: 2.90082  Sterimol/B3: 5.66368
  Sterimol/B4: 8.65303  Sterimol/L: 23.849 
 
 Surface and Volume Properties
  Accessible surface: 811.516  Positive charged surface: 671.941  Negative charged surface: 139.576  Volume: 471.875
  Hydrophobic surface: 685.933  Hydrophilic surface: 125.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00039158
ANALYTICONDISCOVERY-ZINC08295590