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MDPI-ZINC03846048

 MMsINC code: MMs02179500
Type: Neutral
Formula: C18H24N+
SMILES:   [NH2+](CC(C)c1ccccc1)CC(C)c1ccccc1
InChI:   InChI=1/C18H23N/c1-15(17-9-5-3-6-10-17)13-19-14-16(2)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -3.39537  SlogP: 3.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988268  Sterimol/B1: 2.21846  Sterimol/B2: 2.42802  Sterimol/B3: 5.04389
  Sterimol/B4: 5.58686  Sterimol/L: 16.8751 
 
 Surface and Volume Properties
  Accessible surface: 559.718  Positive charged surface: 361.186  Negative charged surface: 198.532  Volume: 293.125
  Hydrophobic surface: 509.963  Hydrophilic surface: 49.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02179501
MDPI-ZINC03846048