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IFLAB-ZINC04320507

 MMsINC code: MMs02041159
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C18H29NO2/c1-3-14(2)17-10-6-7-11-18(17)21-13-16(20)12-19-15-8-4-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3/p+1/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.63732  SlogP: 2.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045255  Sterimol/B1: 2.00547  Sterimol/B2: 2.54117  Sterimol/B3: 4.58777
  Sterimol/B4: 9.09034  Sterimol/L: 16.4687 
 
 Surface and Volume Properties
  Accessible surface: 608.773  Positive charged surface: 457.454  Negative charged surface: 151.319  Volume: 323.375
  Hydrophobic surface: 524.426  Hydrophilic surface: 84.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02041158
IFLAB-ZINC04320507