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AURORAFEINCHEMIE-ZINC04090516

 MMsINC code: MMs00468565
Type: Neutral
Formula: C19H35N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)C(CC)C
InChI:   InChI=1/C19H35N3O4/c1-5-12(4)16(19(25)26)22-17(23)14-8-6-13(7-9-14)10-21-18(24)15(20)11(2)3/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.506 g/mol  logS: -2.38833  SlogP: 1.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704587  Sterimol/B1: 2.21274  Sterimol/B2: 4.5339  Sterimol/B3: 4.84686
  Sterimol/B4: 7.03015  Sterimol/L: 19.1901 
 
 Surface and Volume Properties
  Accessible surface: 674.526  Positive charged surface: 479.006  Negative charged surface: 195.52  Volume: 375.125
  Hydrophobic surface: 419.918  Hydrophilic surface: 254.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.