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ASINEX-ZINC03947221

 MMsINC code: MMs00294654
Type: Neutral
Formula: C18H25N3O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCN(CC1)C)CC
InChI:   InChI=1/C18H25N3O/c1-4-14-5-6-17-15(11-14)18(22)16(13(2)19-17)12-21-9-7-20(3)8-10-21/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.83218  SlogP: 2.82499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109547  Sterimol/B1: 2.13517  Sterimol/B2: 3.11747  Sterimol/B3: 4.85888
  Sterimol/B4: 7.68921  Sterimol/L: 15.9308 
 
 Surface and Volume Properties
  Accessible surface: 565.426  Positive charged surface: 432.839  Negative charged surface: 126.1  Volume: 310.125
  Hydrophobic surface: 481.176  Hydrophilic surface: 84.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00294655
ASINEX-ZINC03947221