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ASINEX-ZINC00178601

 MMsINC code: MMs00085612
Type: Neutral
Formula: C19H25N3O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C19H25N3O/c1-2-23-19-7-5-17(6-8-19)15-21-10-12-22(13-11-21)16-18-4-3-9-20-14-18/h3-9,14H,2,10-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.19041  SlogP: 3.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595602  Sterimol/B1: 3.13752  Sterimol/B2: 3.59226  Sterimol/B3: 3.93656
  Sterimol/B4: 7.53198  Sterimol/L: 17.4794 
 
 Surface and Volume Properties
  Accessible surface: 604.186  Positive charged surface: 461.826  Negative charged surface: 142.36  Volume: 327.875
  Hydrophobic surface: 543.175  Hydrophilic surface: 61.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00085613
ASINEX-ZINC00178601