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PUBCHEM-ZINC02016155

 MMsINC code: MMs02852267
Type: Ionized
Formula: C12H20N3O2+
SMILES:   O(CC)c1cc(ccc1OCC)CNC(=[NH2+])N
InChI:   InChI=1/C12H19N3O2/c1-3-16-10-6-5-9(8-15-12(13)14)7-11(10)17-4-2/h5-7H,3-4,8H2,1-2H3,(H4,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -2.40977  SlogP: -0.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749418  Sterimol/B1: 2.48421  Sterimol/B2: 3.36481  Sterimol/B3: 3.66227
  Sterimol/B4: 8.47066  Sterimol/L: 14.716 
 
 Surface and Volume Properties
  Accessible surface: 528.049  Positive charged surface: 417.511  Negative charged surface: 110.538  Volume: 248
  Hydrophobic surface: 323.515  Hydrophilic surface: 204.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs02852266
PUBCHEM-ZINC02016155