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ASINEX-ZINC04910403

 MMsINC code: MMs00403505
Type: Neutral
Formula: C17H23N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)NC2CC3NC(C2)CC3)cc1)CC
InChI:   InChI=1/C17H23N3O3/c1-2-23-16(21)11-3-5-12(6-4-11)19-17(22)20-15-9-13-7-8-14(10-15)18-13/h3-6,13-15,18H,2,7-10H2,1H3,(H2,19,20,22)/t13-,14+,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.00883  SlogP: 2.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378868  Sterimol/B1: 3.43744  Sterimol/B2: 3.92611  Sterimol/B3: 4.15453
  Sterimol/B4: 4.18859  Sterimol/L: 19.2946 
 
 Surface and Volume Properties
  Accessible surface: 589.137  Positive charged surface: 422.33  Negative charged surface: 166.807  Volume: 308.125
  Hydrophobic surface: 443.365  Hydrophilic surface: 145.772
 
 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


MMs00403506
ASINEX-ZINC04910403