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AURORAFEINCHEMIE-ZINC04029860

 MMsINC code: MMs00463663
Type: Neutral
Formula: C24H31NO2
SMILES:   O(C)c1cc2c(cc1OC)CCN(CC1(CCCC1)c1ccccc1)C2C
InChI:   InChI=1/C24H31NO2/c1-18-21-16-23(27-3)22(26-2)15-19(21)11-14-25(18)17-24(12-7-8-13-24)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.517 g/mol  logS: -5.02948  SlogP: 5.23037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088516  Sterimol/B1: 3.32277  Sterimol/B2: 3.59841  Sterimol/B3: 4.51756
  Sterimol/B4: 7.07835  Sterimol/L: 17.8341 
 
 Surface and Volume Properties
  Accessible surface: 623.635  Positive charged surface: 454.983  Negative charged surface: 168.652  Volume: 380.25
  Hydrophobic surface: 589.9  Hydrophilic surface: 33.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00463664
AURORAFEINCHEMIE-ZINC04029860