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ASINEX-ZINC01926666

 MMsINC code: MMs00260083
Type: Neutral
Formula: C17H21N3O3
SMILES:   O=C1NCCN(Cc2c3c([nH]c2)cccc3)C1CC(OCC)=O
InChI:   InChI=1/C17H21N3O3/c1-2-23-16(21)9-15-17(22)18-7-8-20(15)11-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15,19H,2,7-9,11H2,1H3,(H,18,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.48494  SlogP: 1.6879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120873  Sterimol/B1: 2.84711  Sterimol/B2: 3.16139  Sterimol/B3: 4.20952
  Sterimol/B4: 7.3564  Sterimol/L: 15.4511 
 
 Surface and Volume Properties
  Accessible surface: 554.341  Positive charged surface: 375.893  Negative charged surface: 174.934  Volume: 302.25
  Hydrophobic surface: 398.469  Hydrophilic surface: 155.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00260084
ASINEX-ZINC01926666