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ASINEX-ZINC02087513

 MMsINC code: MMs00263613
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CCC)c1ccccc1CC[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C21H28N2O/c1-2-16-24-21-11-4-3-8-18(21)12-15-23-14-6-5-10-20(23)19-9-7-13-22-17-19/h3-4,7-9,11,13,17,20H,2,5-6,10,12,14-16H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -3.13668  SlogP: 3.31847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179299  Sterimol/B1: 2.84217  Sterimol/B2: 3.48693  Sterimol/B3: 5.32576
  Sterimol/B4: 9.09544  Sterimol/L: 13.5929 
 
 Surface and Volume Properties
  Accessible surface: 625.475  Positive charged surface: 461.239  Negative charged surface: 164.236  Volume: 356.375
  Hydrophobic surface: 576.102  Hydrophilic surface: 49.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00263612
ASINEX-ZINC02087513