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PUBCHEM-ZINC03736673

 MMsINC code: MMs03064107
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C27H28N2O2/c1-17-13-23(25(30-3)14-18(17)2)26-27-21(11-12-28-26)22-15-20(9-10-24(22)29-27)31-16-19-7-5-4-6-8-19/h4-10,13-15,26,28-29H,11-12,16H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.33647  SlogP: 5.96931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103354  Sterimol/B1: 2.22733  Sterimol/B2: 5.18284  Sterimol/B3: 5.43668
  Sterimol/B4: 8.12697  Sterimol/L: 20.4783 
 
 Surface and Volume Properties
  Accessible surface: 730.5  Positive charged surface: 482.268  Negative charged surface: 242.664  Volume: 417.125
  Hydrophobic surface: 697.757  Hydrophilic surface: 32.743
 
 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: 0
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Ions/Tautomers related molecules


MMs03064108
PUBCHEM-ZINC03736673