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ASINEX-ZINC05000181

 MMsINC code: MMs00429183
Type: Neutral
Formula: C21H25N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C21H25N3O3/c1-15-6-5-7-16(12-15)10-11-22-20(26)19-13-18(25)14-24(19)21(27)23-17-8-3-2-4-9-17/h2-9,12,18-19,25H,10-11,13-14H2,1H3,(H,22,26)(H,23,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.94613  SlogP: 2.32099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055167  Sterimol/B1: 3.0541  Sterimol/B2: 3.81716  Sterimol/B3: 3.927
  Sterimol/B4: 9.62035  Sterimol/L: 16.7915 
 
 Surface and Volume Properties
  Accessible surface: 682.247  Positive charged surface: 441.768  Negative charged surface: 240.479  Volume: 361.75
  Hydrophobic surface: 571.012  Hydrophilic surface: 111.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.