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ASINEX-ZINC02490474

 MMsINC code: MMs00273213
Type: Neutral
Formula: C21H27N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)CC)c2c1cccc2)CC
InChI:   InChI=1/C21H27N3/c1-3-22-11-13-23(14-12-22)16-17-9-10-21-19(15-17)18-7-5-6-8-20(18)24(21)4-2/h5-10,15H,3-4,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -3.98807  SlogP: 4.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117387  Sterimol/B1: 1.99255  Sterimol/B2: 3.32517  Sterimol/B3: 6.553
  Sterimol/B4: 7.26693  Sterimol/L: 15.596 
 
 Surface and Volume Properties
  Accessible surface: 607.236  Positive charged surface: 436.784  Negative charged surface: 161.14  Volume: 347.25
  Hydrophobic surface: 552.784  Hydrophilic surface: 54.452
 
 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


MMs00273214
ASINEX-ZINC02490474