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PUBCHEM-ZINC01998694

 MMsINC code: MMs02841132
Type: Neutral
Formula: C18H23NO
SMILES:   O(c1ccc(cc1)C(N(CC)CC)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-4-19(5-2)15(3)16-11-13-18(14-12-16)20-17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.02067  SlogP: 4.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132842  Sterimol/B1: 2.39463  Sterimol/B2: 3.77286  Sterimol/B3: 4.41553
  Sterimol/B4: 6.98343  Sterimol/L: 15.3522 
 
 Surface and Volume Properties
  Accessible surface: 533.417  Positive charged surface: 348.645  Negative charged surface: 184.771  Volume: 294
  Hydrophobic surface: 469.278  Hydrophilic surface: 64.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02841133
PUBCHEM-ZINC01998694