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PUBCHEM-ZINC03737881

 MMsINC code: MMs03064961
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C24H30N2O2/c1-5-27-16-7-9-18(20(13-16)15(3)4)23-24-19(11-12-25-23)21-14-17(28-6-2)8-10-22(21)26-24/h7-10,13-15,23,25-26H,5-6,11-12H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.77951  SlogP: 5.41927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639704  Sterimol/B1: 3.6942  Sterimol/B2: 4.47738  Sterimol/B3: 6.17222
  Sterimol/B4: 6.72825  Sterimol/L: 18.1981 
 
 Surface and Volume Properties
  Accessible surface: 693.877  Positive charged surface: 498.102  Negative charged surface: 190.246  Volume: 393.125
  Hydrophobic surface: 562.129  Hydrophilic surface: 131.748
 
 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


MMs03064962
PUBCHEM-ZINC03737881