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PUBCHEM-ZINC01842963

 MMsINC code: MMs02822360
Type: Ionized
Formula: C18H24NO+
SMILES:   O(CC([NH2+]C(Cc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.6616  SlogP: 2.64847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223231  Sterimol/B1: 2.70256  Sterimol/B2: 4.88275  Sterimol/B3: 5.04639
  Sterimol/B4: 5.36587  Sterimol/L: 13.3172 
 
 Surface and Volume Properties
  Accessible surface: 512.626  Positive charged surface: 351.941  Negative charged surface: 160.685  Volume: 303.5
  Hydrophobic surface: 465.361  Hydrophilic surface: 47.265
 
 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:


MMs02822359
PUBCHEM-ZINC01842963