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AURORAFEINCHEMIE-ZINC05451049

 MMsINC code: MMs00475465
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCCC1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(CC)C
InChI:   InChI=1/C21H31N3O3/c1-3-14(2)19(21(26)23-13-17-9-6-10-27-17)24-20(25)18-11-15-7-4-5-8-16(15)12-22-18/h4-5,7-8,14,17-19,22H,3,6,9-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.59538  SlogP: 1.79337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656552  Sterimol/B1: 2.30864  Sterimol/B2: 2.49535  Sterimol/B3: 5.81695
  Sterimol/B4: 9.30077  Sterimol/L: 19.1548 
 
 Surface and Volume Properties
  Accessible surface: 682.393  Positive charged surface: 491.197  Negative charged surface: 191.196  Volume: 377.125
  Hydrophobic surface: 556.771  Hydrophilic surface: 125.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.