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COMGENEX-ZINC06711019

 MMsINC code: MMs01191197
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H27N3O3/c1-17-9-3-4-11-19(17)22(28)26-20(16-29-23(26)12-6-2-7-13-23)21(27)25-15-18-10-5-8-14-24-18/h3-5,8-11,14,20H,2,6-7,12-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.55277  SlogP: 3.47422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107241  Sterimol/B1: 2.34821  Sterimol/B2: 2.79144  Sterimol/B3: 5.14347
  Sterimol/B4: 8.08602  Sterimol/L: 16.6489 
 
 Surface and Volume Properties
  Accessible surface: 611.506  Positive charged surface: 432.184  Negative charged surface: 179.322  Volume: 378
  Hydrophobic surface: 559.138  Hydrophilic surface: 52.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.