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PUBCHEM-ZINC03738111

 MMsINC code: MMs03065141
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCCC)cc1
InChI:   InChI=1/C28H30N2O2/c1-2-3-17-31-22-11-9-21(10-12-22)27-28-24(15-16-29-27)25-18-23(13-14-26(25)30-28)32-19-20-7-5-4-6-8-20/h4-14,18,27,29-30H,2-3,15-17,19H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.43283  SlogP: 6.52277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050479  Sterimol/B1: 2.11307  Sterimol/B2: 3.45132  Sterimol/B3: 4.82732
  Sterimol/B4: 9.90283  Sterimol/L: 23.6527 
 
 Surface and Volume Properties
  Accessible surface: 789.255  Positive charged surface: 531.019  Negative charged surface: 252.531  Volume: 437
  Hydrophobic surface: 714.827  Hydrophilic surface: 74.428
 
 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


MMs03065142
PUBCHEM-ZINC03738111