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ASINEX-ZINC04384242

 MMsINC code: MMs00328837
Type: Ionized
Formula: C13H20NO+
SMILES:   O(CC1CC[NH2+]CC1)Cc1ccccc1
InChI:   InChI=1/C13H19NO/c1-2-4-12(5-3-1)10-15-11-13-6-8-14-9-7-13/h1-5,13-14H,6-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.87234  SlogP: 1.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506357  Sterimol/B1: 2.75358  Sterimol/B2: 3.1688  Sterimol/B3: 3.56563
  Sterimol/B4: 4.79756  Sterimol/L: 14.3896 
 
 Surface and Volume Properties
  Accessible surface: 461.432  Positive charged surface: 359.988  Negative charged surface: 101.443  Volume: 228.875
  Hydrophobic surface: 395.936  Hydrophilic surface: 65.496
 
 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:


MMs00328836
ASINEX-ZINC04384242