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NCID-ZINC01721024

 MMsINC code: MMs02345912
Type: Ionized
Formula: C14H22NO+
SMILES:   OC1c2c(CCCC1[NH2+]C(C)C)cccc2
InChI:   InChI=1/C14H21NO/c1-10(2)15-13-9-5-7-11-6-3-4-8-12(11)14(13)16/h3-4,6,8,10,13-16H,5,7,9H2,1-2H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.45373  SlogP: 1.49217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128036  Sterimol/B1: 3.39204  Sterimol/B2: 3.59921  Sterimol/B3: 4.80195
  Sterimol/B4: 4.80237  Sterimol/L: 13.3875 
 
 Surface and Volume Properties
  Accessible surface: 452.037  Positive charged surface: 322.412  Negative charged surface: 129.625  Volume: 241.75
  Hydrophobic surface: 372.182  Hydrophilic surface: 79.855
 
 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:


MMs02345911
NCID-ZINC01721024