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SIAL-ZINC04569491

 MMsINC code: MMs03923817
Type: Neutral
Formula: C21H29NO2
SMILES:   OC1CC2CCC3C(Cc4c3ccc(/C(=N\O)/C)c4C)C2(CC1)C
InChI:   InChI=1/C21H29NO2/c1-12-16(13(2)22-24)6-7-17-18-5-4-14-10-15(23)8-9-21(14,3)20(18)11-19(12)17/h6-7,14-15,18,20,23-24H,4-5,8-11H2,1-3H3/b22-13+/t14-,15-,18-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.80865  SlogP: 4.41019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748704  Sterimol/B1: 2.18794  Sterimol/B2: 3.48484  Sterimol/B3: 4.14841
  Sterimol/B4: 6.8485  Sterimol/L: 16.3757 
 
 Surface and Volume Properties
  Accessible surface: 556.797  Positive charged surface: 402.11  Negative charged surface: 154.686  Volume: 332.875
  Hydrophobic surface: 428.437  Hydrophilic surface: 128.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.