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MAYBRIDGE-ZINC04395028

 MMsINC code: MMs02174965
Type: Neutral
Formula: C22H33N3O3
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCCN1CCCCC1)cccc2
InChI:   InChI=1/C22H33N3O3/c1-22(2,3)28-21(27)25-16-18-10-6-5-9-17(18)15-19(25)20(26)23-11-14-24-12-7-4-8-13-24/h5-6,9-10,19H,4,7-8,11-16H2,1-3H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -3.49195  SlogP: 3.21687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058742  Sterimol/B1: 2.06604  Sterimol/B2: 3.60339  Sterimol/B3: 5.21514
  Sterimol/B4: 8.99671  Sterimol/L: 18.7359 
 
 Surface and Volume Properties
  Accessible surface: 707.014  Positive charged surface: 523.194  Negative charged surface: 183.82  Volume: 392.75
  Hydrophobic surface: 608.434  Hydrophilic surface: 98.58
 
 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


MMs02174966
MAYBRIDGE-ZINC04395028