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PUBCHEM-ZINC05830825

 MMsINC code: MMs03405514
Type: Ionized
Formula: C12H20N3O+
SMILES:   O=C(\C=C(/NCC[NH2+]Cc1[nH]ccc1)\C)C
InChI:   InChI=1/C12H19N3O/c1-10(8-11(2)16)14-7-6-13-9-12-4-3-5-15-12/h3-5,8,13-15H,6-7,9H2,1-2H3/p+1/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -0.38151  SlogP: 0.4269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324842  Sterimol/B1: 2.08886  Sterimol/B2: 2.54286  Sterimol/B3: 3.62024
  Sterimol/B4: 5.19549  Sterimol/L: 17.4618 
 
 Surface and Volume Properties
  Accessible surface: 510.283  Positive charged surface: 347.69  Negative charged surface: 162.593  Volume: 241
  Hydrophobic surface: 366.995  Hydrophilic surface: 143.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03405511
PUBCHEM-ZINC05830825