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ASINEX-ZINC04505339

 MMsINC code: MMs00345333
Type: Neutral
Formula: C18H25N3O2
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H25N3O2/c1-4-21(5-2)12-6-11-19-18(22)16-13-17(23-20-16)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.95346  SlogP: 3.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180979  Sterimol/B1: 2.28562  Sterimol/B2: 2.3894  Sterimol/B3: 4.66263
  Sterimol/B4: 6.17761  Sterimol/L: 20.7745 
 
 Surface and Volume Properties
  Accessible surface: 632.203  Positive charged surface: 419.239  Negative charged surface: 212.964  Volume: 327
  Hydrophobic surface: 503.618  Hydrophilic surface: 128.585
 
 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


MMs00345334
ASINEX-ZINC04505339