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ASINEX-ZINC02863630

 MMsINC code: MMs00279697
Type: Neutral
Formula: C17H23N3O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C17H23N3O2/c1-3-20(4-2)12-8-11-18-17(21)15-13-16(22-19-15)14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.47954  SlogP: 2.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213786  Sterimol/B1: 2.25389  Sterimol/B2: 2.39058  Sterimol/B3: 4.65724
  Sterimol/B4: 6.18027  Sterimol/L: 19.8582 
 
 Surface and Volume Properties
  Accessible surface: 603.943  Positive charged surface: 393.757  Negative charged surface: 210.186  Volume: 310.875
  Hydrophobic surface: 475.359  Hydrophilic surface: 128.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00279698
ASINEX-ZINC02863630