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ASINEX-ZINC02023758

 MMsINC code: MMs00260615
Type: Neutral
Formula: C20H23N3O
SMILES:   O1CCN(CC1)CCCNc1c2c(ncc1)cc1c(c2)cccc1
InChI:   InChI=1/C20H23N3O/c1-2-5-17-15-20-18(14-16(17)4-1)19(6-8-22-20)21-7-3-9-23-10-12-24-13-11-23/h1-2,4-6,8,14-15H,3,7,9-13H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.0389  SlogP: 3.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199886  Sterimol/B1: 2.5505  Sterimol/B2: 2.84057  Sterimol/B3: 3.48795
  Sterimol/B4: 9.09011  Sterimol/L: 18.5942 
 
 Surface and Volume Properties
  Accessible surface: 605.992  Positive charged surface: 436.902  Negative charged surface: 152.483  Volume: 326
  Hydrophobic surface: 559.374  Hydrophilic surface: 46.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00260616
ASINEX-ZINC02023758