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ASINEX-ZINC00860313

 MMsINC code: MMs00196792
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(N1CCN(CC1)C1C2CC3CC1CC(C2)C3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H30N2O/c28-25(23-7-3-5-19-4-1-2-6-22(19)23)27-10-8-26(9-11-27)24-20-13-17-12-18(15-20)16-21(24)14-17/h1-7,17-18,20-21,24H,8-16H2/t17-,18+,20-,21+,24-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -6.05067  SlogP: 4.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112208  Sterimol/B1: 2.66612  Sterimol/B2: 3.37111  Sterimol/B3: 6.03005
  Sterimol/B4: 6.36138  Sterimol/L: 16.6955 
 
 Surface and Volume Properties
  Accessible surface: 621.011  Positive charged surface: 434.268  Negative charged surface: 175.936  Volume: 379.375
  Hydrophobic surface: 595.855  Hydrophilic surface: 25.156
 
 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


MMs00196793
ASINEX-ZINC00860313