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IBS-ZINC05215633

 MMsINC code: MMs01931887
Type: Ionized
Formula: C14H21N2O+
SMILES:   OC(C[NH+](CC)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,14-15,17H,3-4,10H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.97372  SlogP: 1.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873858  Sterimol/B1: 2.61401  Sterimol/B2: 2.94096  Sterimol/B3: 4.47512
  Sterimol/B4: 5.97127  Sterimol/L: 14.0053 
 
 Surface and Volume Properties
  Accessible surface: 481.263  Positive charged surface: 336.753  Negative charged surface: 140.461  Volume: 253.375
  Hydrophobic surface: 354.257  Hydrophilic surface: 127.006
 
 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:


MMs01931886
IBS-ZINC05215633