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PUBCHEM-ZINC01844745

 MMsINC code: MMs02823341
Type: Ionized
Formula: C14H24N3O+
SMILES:   O(C(C)C)c1ccc(cc1)/C(=N\CC[NH+](C)C)/N
InChI:   InChI=1/C14H23N3O/c1-11(2)18-13-7-5-12(6-8-13)14(15)16-9-10-17(3)4/h5-8,11H,9-10H2,1-4H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.366 g/mol  logS: -2.31007  SlogP: 0.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449328  Sterimol/B1: 2.4646  Sterimol/B2: 3.36674  Sterimol/B3: 4.40445
  Sterimol/B4: 4.72114  Sterimol/L: 17.6727 
 
 Surface and Volume Properties
  Accessible surface: 546.304  Positive charged surface: 435.997  Negative charged surface: 110.307  Volume: 278.125
  Hydrophobic surface: 393.044  Hydrophilic surface: 153.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02823340
PUBCHEM-ZINC01844745