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IBS-ZINC06664953

 MMsINC code: MMs01963992
Type: Ionized
Formula: C15H20N3O2+
SMILES:   O(C)c1ccc(cc1)CCC(=O)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C15H19N3O2/c1-20-14-5-2-12(3-6-14)4-7-15(19)17-9-8-13-10-16-11-18-13/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,16,18)(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -2.0869  SlogP: 1.12884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466948  Sterimol/B1: 3.46589  Sterimol/B2: 4.00382  Sterimol/B3: 4.46806
  Sterimol/B4: 4.525  Sterimol/L: 18.4309 
 
 Surface and Volume Properties
  Accessible surface: 552.156  Positive charged surface: 462.138  Negative charged surface: 90.0181  Volume: 279
  Hydrophobic surface: 416.401  Hydrophilic surface: 135.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01963991
IBS-ZINC06664953