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IFLAB-ZINC04315331

 MMsINC code: MMs02039452
Type: Ionized
Formula: C21H26N3+
SMILES:   [NH+]1(CC(CCC1)c1[nH]c2c(n1)cccc2)Cc1cc(ccc1C)C
InChI:   InChI=1/C21H25N3/c1-15-9-10-16(2)18(12-15)14-24-11-5-6-17(13-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,22,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -4.68761  SlogP: 3.40864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784549  Sterimol/B1: 3.46336  Sterimol/B2: 3.50753  Sterimol/B3: 4.58605
  Sterimol/B4: 6.26502  Sterimol/L: 18.7261 
 
 Surface and Volume Properties
  Accessible surface: 610.415  Positive charged surface: 415.624  Negative charged surface: 194.791  Volume: 341.5
  Hydrophobic surface: 560.848  Hydrophilic surface: 49.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02039450
IFLAB-ZINC04315331