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ASINEX-ZINC00257584

 MMsINC code: MMs00101025
Type: Neutral
Formula: C21H33N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C21H33N3/c1-2-6-19(7-3-1)18-22-12-10-21(11-13-22)24-16-14-23(15-17-24)20-8-4-5-9-20/h1-3,6-7,20-21H,4-5,8-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.516 g/mol  logS: -2.70925  SlogP: 3.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085548  Sterimol/B1: 2.48935  Sterimol/B2: 3.58395  Sterimol/B3: 3.91369
  Sterimol/B4: 7.58017  Sterimol/L: 17.3349 
 
 Surface and Volume Properties
  Accessible surface: 624.779  Positive charged surface: 495.085  Negative charged surface: 129.694  Volume: 357.125
  Hydrophobic surface: 615.609  Hydrophilic surface: 9.17
 
 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


MMs00101026
ASINEX-ZINC00257584