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NCID-ZINC06017851

 MMsINC code: MMs02517246
Type: Neutral
Formula: C22H27NO3
SMILES:   O1C2C34C(C(N(CC3)CC3CC3)Cc3c4c1c(OC)cc3)C=CC2OC
InChI:   InChI=1/C22H27NO3/c1-24-17-7-5-14-11-16-15-6-8-18(25-2)21-22(15,19(14)20(17)26-21)9-10-23(16)12-13-3-4-13/h5-8,13,15-16,18,21H,3-4,9-12H2,1-2H3/t15-,16-,18-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -3.03349  SlogP: 2.93537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195033  Sterimol/B1: 2.87589  Sterimol/B2: 3.19684  Sterimol/B3: 5.19316
  Sterimol/B4: 9.11942  Sterimol/L: 15.7804 
 
 Surface and Volume Properties
  Accessible surface: 588.995  Positive charged surface: 472.832  Negative charged surface: 116.163  Volume: 348.625
  Hydrophobic surface: 504.892  Hydrophilic surface: 84.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02517247
NCID-ZINC06017851