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ASINEX-ZINC04907177

 MMsINC code: MMs00402056
Type: Neutral
Formula: C23H32N2O
SMILES:   OC(CNC(CC(C)(C)C)(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H32N2O/c1-22(2,3)16-23(4,5)24-14-17(26)15-25-20-12-8-6-10-18(20)19-11-7-9-13-21(19)25/h6-13,17,24,26H,14-16H2,1-5H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -5.70893  SlogP: 5.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122389  Sterimol/B1: 2.37892  Sterimol/B2: 5.62826  Sterimol/B3: 6.16171
  Sterimol/B4: 6.3111  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 625.164  Positive charged surface: 390.15  Negative charged surface: 224.485  Volume: 379.5
  Hydrophobic surface: 526.65  Hydrophilic surface: 98.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00402057
ASINEX-ZINC04907177