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ASINEX-ZINC00258131

 MMsINC code: MMs00101145
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(N1CCN(CC1)Cc1ncccc1)CC(C)C
InChI:   InChI=1/C15H23N3O/c1-13(2)11-15(19)18-9-7-17(8-10-18)12-14-5-3-4-6-16-14/h3-6,13H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -1.6061  SlogP: 2.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716628  Sterimol/B1: 2.29525  Sterimol/B2: 4.42556  Sterimol/B3: 4.48442
  Sterimol/B4: 4.58497  Sterimol/L: 15.6347 
 
 Surface and Volume Properties
  Accessible surface: 527.322  Positive charged surface: 407.596  Negative charged surface: 119.726  Volume: 275
  Hydrophobic surface: 442.794  Hydrophilic surface: 84.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00101146
ASINEX-ZINC00258131