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ASINEX-ZINC02075020

 MMsINC code: MMs00263405
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)CCCN(C)C
InChI:   InChI=1/C23H28N2O2/c1-17-18(2)25(16-19-9-6-5-7-10-19)22-12-11-20(15-21(17)22)23(26)27-14-8-13-24(3)4/h5-7,9-12,15H,8,13-14,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.29194  SlogP: 4.68134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398767  Sterimol/B1: 2.24462  Sterimol/B2: 3.04885  Sterimol/B3: 4.40045
  Sterimol/B4: 9.65905  Sterimol/L: 19.7408 
 
 Surface and Volume Properties
  Accessible surface: 689.04  Positive charged surface: 480.925  Negative charged surface: 202.31  Volume: 383.625
  Hydrophobic surface: 633.106  Hydrophilic surface: 55.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00263406
ASINEX-ZINC02075020