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ASINEX-ZINC04312788

 MMsINC code: MMs00324652
Type: Ionized
Formula: C14H22NO+
SMILES:   O(C)c1ccc(cc1)CCC1CC[NH2+]CC1
InChI:   InChI=1/C14H21NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h4-7,13,15H,2-3,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.67022  SlogP: 1.60117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544744  Sterimol/B1: 3.04079  Sterimol/B2: 3.13979  Sterimol/B3: 3.54962
  Sterimol/B4: 4.27398  Sterimol/L: 16.3286 
 
 Surface and Volume Properties
  Accessible surface: 483.296  Positive charged surface: 398.675  Negative charged surface: 84.6211  Volume: 244.375
  Hydrophobic surface: 418.127  Hydrophilic surface: 65.169
 
 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:


MMs00324651
ASINEX-ZINC04312788