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AURORAFEINCHEMIE-ZINC04083408

 MMsINC code: MMs00467477
Type: Neutral
Formula: C21H31N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(CC)C)Cc1ccccc1
InChI:   InChI=1/C21H31N3O4/c1-3-14(2)18(22)20(26)24-11-9-16(10-12-24)19(25)23-17(21(27)28)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13,22H2,1-2H3,(H,23,25)(H,27,28)/t14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -2.90109  SlogP: 1.41047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991578  Sterimol/B1: 2.42458  Sterimol/B2: 4.96632  Sterimol/B3: 5.69977
  Sterimol/B4: 6.34515  Sterimol/L: 17.0122 
 
 Surface and Volume Properties
  Accessible surface: 661.257  Positive charged surface: 440.692  Negative charged surface: 220.565  Volume: 386.25
  Hydrophobic surface: 434.727  Hydrophilic surface: 226.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.