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NCID-ZINC05119339

 MMsINC code: MMs02442838
Type: Neutral
Formula: C23H27NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)C1C2CCCCC1N(C2)C
InChI:   InChI=1/C23H27NO2/c1-24-16-19-14-8-9-15-20(24)22(19)26-23(25)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19-22H,8-9,14-16H2,1H3/t19-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -4.86297  SlogP: 4.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215528  Sterimol/B1: 2.50241  Sterimol/B2: 2.91345  Sterimol/B3: 6.52548
  Sterimol/B4: 7.34638  Sterimol/L: 14.8566 
 
 Surface and Volume Properties
  Accessible surface: 579.216  Positive charged surface: 410.592  Negative charged surface: 168.624  Volume: 355.375
  Hydrophobic surface: 553.626  Hydrophilic surface: 25.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02442839
NCID-ZINC05119339