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AURORAFEINCHEMIE-ZINC03851757

 MMsINC code: MMs00457435
Type: Ionized
Formula: C18H21N2+
SMILES:   [NH+]12CCN(CC1)C(C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)20-13-11-19(17)12-14-20/h1-10,17-18H,11-14H2/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.19541  SlogP: 1.8741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230826  Sterimol/B1: 3.41715  Sterimol/B2: 3.55724  Sterimol/B3: 4.33967
  Sterimol/B4: 7.1155  Sterimol/L: 13.0718 
 
 Surface and Volume Properties
  Accessible surface: 497.019  Positive charged surface: 347.531  Negative charged surface: 149.488  Volume: 286.5
  Hydrophobic surface: 466.201  Hydrophilic surface: 30.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00457433
AURORAFEINCHEMIE-ZINC03851757