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CHEMBRIDGE-ZINC04820470

 MMsINC code: MMs00792698
Type: Ionized
Formula: C13H20NO+
SMILES:   O(CC=C)c1ccccc1C[NH2+]CCC
InChI:   InChI=1/C13H19NO/c1-3-9-14-11-12-7-5-6-8-13(12)15-10-4-2/h4-8,14H,2-3,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.17658  SlogP: 1.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782481  Sterimol/B1: 2.91536  Sterimol/B2: 3.46497  Sterimol/B3: 4.02492
  Sterimol/B4: 6.8048  Sterimol/L: 13.533 
 
 Surface and Volume Properties
  Accessible surface: 478.419  Positive charged surface: 332.134  Negative charged surface: 146.285  Volume: 236.125
  Hydrophobic surface: 377.807  Hydrophilic surface: 100.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00792697
CHEMBRIDGE-ZINC04820470