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ASINEX-ZINC02490681

 MMsINC code: MMs00273222
Type: Neutral
Formula: C20H24N2O
SMILES:   OC1CCCN(C1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C20H24N2O/c1-2-22-19-8-4-3-7-17(19)18-12-15(9-10-20(18)22)13-21-11-5-6-16(23)14-21/h3-4,7-10,12,16,23H,2,5-6,11,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.96397  SlogP: 4.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839159  Sterimol/B1: 2.40106  Sterimol/B2: 2.56528  Sterimol/B3: 4.95002
  Sterimol/B4: 8.35755  Sterimol/L: 15.8502 
 
 Surface and Volume Properties
  Accessible surface: 574.1  Positive charged surface: 389.18  Negative charged surface: 173.268  Volume: 323.25
  Hydrophobic surface: 494.752  Hydrophilic surface: 79.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00273223
ASINEX-ZINC02490681