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AURORAFEINCHEMIE-ZINC05322480

 MMsINC code: MMs00473751
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NCCC)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H31N3O2/c1-2-11-22-20(25)16-9-7-15(8-10-16)13-24-21(26)19-12-17-5-3-4-6-18(17)14-23-19/h3-6,15-16,19,23H,2,7-14H2,1H3,(H,22,25)(H,24,26)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -2.9721  SlogP: 2.41607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057221  Sterimol/B1: 2.25196  Sterimol/B2: 3.72966  Sterimol/B3: 4.30038
  Sterimol/B4: 8.58335  Sterimol/L: 19.7286 
 
 Surface and Volume Properties
  Accessible surface: 671.826  Positive charged surface: 486.387  Negative charged surface: 185.439  Volume: 368.125
  Hydrophobic surface: 554.174  Hydrophilic surface: 117.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.