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PUBCHEM-ZINC05824747

 MMsINC code: MMs03402102
Type: Neutral
Formula: C15H20N3O2+
SMILES:   O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)CCC)C)cc1
InChI:   InChI=1/C15H19N3O2/c1-3-4-15(19)17(2)11-5-6-13-12(9-11)16-14-10-20-8-7-18(13)14/h5-6,9H,3-4,7-8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -2.59151  SlogP: 2.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057906  Sterimol/B1: 2.64803  Sterimol/B2: 3.06792  Sterimol/B3: 4.49534
  Sterimol/B4: 4.99133  Sterimol/L: 16.6036 
 
 Surface and Volume Properties
  Accessible surface: 525.911  Positive charged surface: 425.142  Negative charged surface: 100.769  Volume: 271.875
  Hydrophobic surface: 393.339  Hydrophilic surface: 132.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.