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PUBCHEM-ZINC03689205

 MMsINC code: MMs03042934
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cccc2C(CC)C)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-5-16(2)18-10-8-11-20-19(9-6-7-14-25)24(26-23(18)20)21-15-17(27-3)12-13-22(21)28-4/h8,10-13,15-16,26H,5-7,9,14,25H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -6.00678  SlogP: 5.64697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204097  Sterimol/B1: 2.88412  Sterimol/B2: 5.34974  Sterimol/B3: 7.68083
  Sterimol/B4: 7.81806  Sterimol/L: 15.3291 
 
 Surface and Volume Properties
  Accessible surface: 717.449  Positive charged surface: 549.672  Negative charged surface: 162.915  Volume: 404.875
  Hydrophobic surface: 580.947  Hydrophilic surface: 136.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042935
PUBCHEM-ZINC03689205