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IBS-ZINC05484008

 MMsINC code: MMs01952634
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1CCCC1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C
InChI:   InChI=1/C18H25N3O3/c1-12(17(22)20-11-15-7-4-8-24-15)21-18(23)16-9-13-5-2-3-6-14(13)10-19-16/h2-3,5-6,12,15-16,19H,4,7-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.67662  SlogP: 0.76717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431159  Sterimol/B1: 2.22647  Sterimol/B2: 3.20327  Sterimol/B3: 5.14784
  Sterimol/B4: 5.59073  Sterimol/L: 20.4359 
 
 Surface and Volume Properties
  Accessible surface: 624.994  Positive charged surface: 442.944  Negative charged surface: 182.051  Volume: 326.125
  Hydrophobic surface: 489.801  Hydrophilic surface: 135.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.