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ASINEX-ZINC02768369

 MMsINC code: MMs00277779
Type: Neutral
Formula: C22H29N3
SMILES:   n1ccc(cc1)CN1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C22H29N3/c1-2-4-20(5-3-1)21-6-8-22(9-7-21)25-16-14-24(15-17-25)18-19-10-12-23-13-11-19/h1-5,10-13,21-22H,6-9,14-18H2/t21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -3.01822  SlogP: 4.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665343  Sterimol/B1: 3.53919  Sterimol/B2: 3.75275  Sterimol/B3: 4.41384
  Sterimol/B4: 5.40826  Sterimol/L: 18.578 
 
 Surface and Volume Properties
  Accessible surface: 628.485  Positive charged surface: 477.533  Negative charged surface: 150.952  Volume: 358.875
  Hydrophobic surface: 602.708  Hydrophilic surface: 25.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00277780
ASINEX-ZINC02768369