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PUBCHEM-ZINC03740622

 MMsINC code: MMs03066416
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cccc2C(C)C)c1CCCCN
InChI:   InChI=1/C23H30N2O2/c1-15(2)17-9-7-10-19-18(8-5-6-13-24)23(25-22(17)19)20-14-16(26-3)11-12-21(20)27-4/h7,9-12,14-15,25H,5-6,8,13,24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.49156  SlogP: 5.25687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217993  Sterimol/B1: 2.83064  Sterimol/B2: 5.59331  Sterimol/B3: 7.44693
  Sterimol/B4: 7.9163  Sterimol/L: 14.2916 
 
 Surface and Volume Properties
  Accessible surface: 690.54  Positive charged surface: 531.248  Negative charged surface: 154.816  Volume: 386.625
  Hydrophobic surface: 555.805  Hydrophilic surface: 134.735
 
 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: 1
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Ions/Tautomers related molecules


MMs03066417
PUBCHEM-ZINC03740622