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PUBCHEM-ZINC05761742

 MMsINC code: MMs03375081
Type: Neutral
Formula: C23H27NO2
SMILES:   O(C(=O)C(C)(c1ccccc1)c1ccccc1)C1CC2CC(N(C2)C)C1
InChI:   InChI=1/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3/t17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -4.54952  SlogP: 4.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205309  Sterimol/B1: 2.62619  Sterimol/B2: 4.2252  Sterimol/B3: 6.01821
  Sterimol/B4: 7.17327  Sterimol/L: 14.5589 
 
 Surface and Volume Properties
  Accessible surface: 578.106  Positive charged surface: 390.094  Negative charged surface: 188.012  Volume: 358.375
  Hydrophobic surface: 549.737  Hydrophilic surface: 28.369
 
 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


MMs03375082
PUBCHEM-ZINC05761742