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NANOSIN-ZINC03151964

 MMsINC code: MMs02202847
Type: Ionized
Formula: C20H28NO+
SMILES:   O(CCCCC)c1ccccc1C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-4-10-15-22-20-14-9-8-13-19(20)16-21-17(2)18-11-6-5-7-12-18/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -4.8059  SlogP: 4.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908381  Sterimol/B1: 3.50474  Sterimol/B2: 3.65949  Sterimol/B3: 4.17543
  Sterimol/B4: 8.3602  Sterimol/L: 14.9894 
 
 Surface and Volume Properties
  Accessible surface: 582.331  Positive charged surface: 409.781  Negative charged surface: 172.551  Volume: 339
  Hydrophobic surface: 528.315  Hydrophilic surface: 54.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02202846
NANOSIN-ZINC03151964