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NCID-ZINC01657619

 MMsINC code: MMs02295695
Type: Ionized
Formula: C19H25N2OS+
SMILES:   s1c2c(cc1C1([NH+]3CCCCC3)CCC(NO)=CC1)cccc2
InChI:   InChI=1/C19H24N2OS/c22-20-16-8-10-19(11-9-16,21-12-4-1-5-13-21)18-14-15-6-2-3-7-17(15)23-18/h2-3,6-8,14,20,22H,1,4-5,9-13H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -3.82001  SlogP: 3.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196178  Sterimol/B1: 3.14919  Sterimol/B2: 4.08385  Sterimol/B3: 4.72053
  Sterimol/B4: 6.52764  Sterimol/L: 15.3756 
 
 Surface and Volume Properties
  Accessible surface: 561.891  Positive charged surface: 375.808  Negative charged surface: 181.676  Volume: 332.125
  Hydrophobic surface: 463.872  Hydrophilic surface: 98.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02295694
NCID-ZINC01657619