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ASINEX-ZINC05022679

 MMsINC code: MMs00438231
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(Nc1ccc(N(C)C)cc1)CN1CCCCC1
InChI:   InChI=1/C15H23N3O/c1-17(2)14-8-6-13(7-9-14)16-15(19)12-18-10-4-3-5-11-18/h6-9H,3-5,10-12H2,1-2H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -2.16642  SlogP: 2.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459071  Sterimol/B1: 2.22283  Sterimol/B2: 2.75761  Sterimol/B3: 4.10046
  Sterimol/B4: 6.11872  Sterimol/L: 16.6246 
 
 Surface and Volume Properties
  Accessible surface: 528.092  Positive charged surface: 432.955  Negative charged surface: 95.137  Volume: 274.125
  Hydrophobic surface: 491.952  Hydrophilic surface: 36.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00438232
ASINEX-ZINC05022679