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AURORAFEINCHEMIE-ZINC02110171

 MMsINC code: MMs00450344
Type: Neutral
Formula: C23H31NO
SMILES:   O1CCC(CC1(C)C)(CCNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-19(20-10-6-4-7-11-20)24-16-14-23(21-12-8-5-9-13-21)15-17-25-22(2,3)18-23/h4-13,19,24H,14-18H2,1-3H3/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -4.58229  SlogP: 5.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18808  Sterimol/B1: 2.31226  Sterimol/B2: 4.296  Sterimol/B3: 5.90581
  Sterimol/B4: 8.11303  Sterimol/L: 14.5903 
 
 Surface and Volume Properties
  Accessible surface: 605.283  Positive charged surface: 399.236  Negative charged surface: 206.047  Volume: 364.25
  Hydrophobic surface: 541.044  Hydrophilic surface: 64.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00450345
AURORAFEINCHEMIE-ZINC02110171