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NCID-ZINC05520555

 MMsINC code: MMs02470336
Type: Ionized
Formula: C14H22NO+
SMILES:   OC1CCc2c(cccc2)C1[NH2+]CCCC
InChI:   InChI=1/C14H21NO/c1-2-3-10-15-14-12-7-5-4-6-11(12)8-9-13(14)16/h4-7,13-16H,2-3,8-10H2,1H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.32829  SlogP: 1.49377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734467  Sterimol/B1: 2.37974  Sterimol/B2: 3.89064  Sterimol/B3: 4.97233
  Sterimol/B4: 5.19354  Sterimol/L: 14.3433 
 
 Surface and Volume Properties
  Accessible surface: 480.701  Positive charged surface: 353.651  Negative charged surface: 127.05  Volume: 243.125
  Hydrophobic surface: 408.967  Hydrophilic surface: 71.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02470335
NCID-ZINC05520555