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IBS-ZINC02296729

 MMsINC code: MMs01826529
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C23H28N2O2/c1-27-19-7-8-22-20(14-19)21(15-24-22)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,23-24,26H,9-13,16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.1656  SlogP: 4.26007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645812  Sterimol/B1: 2.5101  Sterimol/B2: 3.13552  Sterimol/B3: 4.86564
  Sterimol/B4: 9.08673  Sterimol/L: 17.2475 
 
 Surface and Volume Properties
  Accessible surface: 664.12  Positive charged surface: 455.847  Negative charged surface: 202.989  Volume: 376.625
  Hydrophobic surface: 568.28  Hydrophilic surface: 95.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01826530
IBS-ZINC02296729