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ASINEX-ZINC02466149

 MMsINC code: MMs00272004
Type: Neutral
Formula: C25H27N2+
SMILES:   [NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C1CCCc2c1cccc2
InChI:   InChI=1/C25H26N2/c1-2-27-24-13-6-5-11-21(24)22-16-18(14-15-25(22)27)17-26-23-12-7-9-19-8-3-4-10-20(19)23/h3-6,8,10-11,13-16,23,26H,2,7,9,12,17H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.505 g/mol  logS: -6.12755  SlogP: 5.58367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890905  Sterimol/B1: 2.61882  Sterimol/B2: 3.18759  Sterimol/B3: 5.48663
  Sterimol/B4: 7.98172  Sterimol/L: 16.672 
 
 Surface and Volume Properties
  Accessible surface: 656.972  Positive charged surface: 417.072  Negative charged surface: 228.357  Volume: 383
  Hydrophobic surface: 618.447  Hydrophilic surface: 38.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00272005
ASINEX-ZINC02466149