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ASINEX-ZINC04265244

 MMsINC code: MMs00322184
Type: Neutral
Formula: C18H25N3O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCCCN(CC)CC)c1C
InChI:   InChI=1/C18H25N3O2/c1-4-21(5-2)13-9-12-19-18(22)16-14(3)23-20-17(16)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.64001  SlogP: 3.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670309  Sterimol/B1: 2.77498  Sterimol/B2: 4.96851  Sterimol/B3: 5.01188
  Sterimol/B4: 7.40228  Sterimol/L: 15.9839 
 
 Surface and Volume Properties
  Accessible surface: 619.812  Positive charged surface: 388.722  Negative charged surface: 231.089  Volume: 325.75
  Hydrophobic surface: 510.567  Hydrophilic surface: 109.245
 
 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


MMs00322185
ASINEX-ZINC04265244