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AURORAFEINCHEMIE-ZINC05270770

 MMsINC code: MMs00473397
Type: Neutral
Formula: C23H33N3O2
SMILES:   O=C(NC1CCCC1)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H33N3O2/c27-22(26-20-7-3-4-8-20)17-11-9-16(10-12-17)14-25-23(28)21-13-18-5-1-2-6-19(18)15-24-21/h1-2,5-6,16-17,20-21,24H,3-4,7-15H2,(H,25,28)(H,26,27)/t16-,17+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -3.39904  SlogP: 2.94867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517775  Sterimol/B1: 2.49203  Sterimol/B2: 3.36311  Sterimol/B3: 4.78753
  Sterimol/B4: 8.70073  Sterimol/L: 19.4852 
 
 Surface and Volume Properties
  Accessible surface: 699.598  Positive charged surface: 505.379  Negative charged surface: 194.219  Volume: 394
  Hydrophobic surface: 609.116  Hydrophilic surface: 90.482
 
 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.