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ASINEX-ZINC00283494

 MMsINC code: MMs00108043
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(N1CCN(CC1)C1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H24N2O/c23-20(19-11-5-7-16-6-1-4-10-18(16)19)22-14-12-21(13-15-22)17-8-2-3-9-17/h1,4-7,10-11,17H,2-3,8-9,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.30555  SlogP: 3.5402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185543  Sterimol/B1: 2.34348  Sterimol/B2: 4.17398  Sterimol/B3: 4.69939
  Sterimol/B4: 6.63097  Sterimol/L: 14.7419 
 
 Surface and Volume Properties
  Accessible surface: 562.264  Positive charged surface: 383.698  Negative charged surface: 168.518  Volume: 315.25
  Hydrophobic surface: 533.269  Hydrophilic surface: 28.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00108044
ASINEX-ZINC00283494