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NANOSIN-ZINC04756374

 MMsINC code: MMs02212381
Type: Neutral
Formula: C23H25NO2
SMILES:   Oc1ccccc1\C=N\c1cc(ccc1O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H25NO2/c25-21-4-2-1-3-18(21)14-24-20-10-19(5-6-22(20)26)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-6,10,14-17,25-26H,7-9,11-13H2/b24-14+/t15-,16+,17-,23-

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Potential Energy
Epot(MMFF94)=112.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -7.3905  SlogP: 5.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697136  Sterimol/B1: 2.42996  Sterimol/B2: 3.12423  Sterimol/B3: 4.46557
  Sterimol/B4: 8.34605  Sterimol/L: 16.4315 
 
 Surface and Volume Properties
  Accessible surface: 600.502  Positive charged surface: 419.089  Negative charged surface: 181.413  Volume: 345.5
  Hydrophobic surface: 510.941  Hydrophilic surface: 89.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.