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PUBCHEM-ZINC03716958

 MMsINC code: MMs03055758
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(N1CCCNCC1)c1ccccc1C
InChI:   InChI=1/C27H32N2O2/c1-21-9-6-7-12-24(21)27(29-17-8-15-28-16-18-29)23-13-14-25(26(19-23)30-2)31-20-22-10-4-3-5-11-22/h3-7,9-14,19,27-28H,8,15-18,20H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.48436  SlogP: 5.32922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149432  Sterimol/B1: 2.83754  Sterimol/B2: 4.15766  Sterimol/B3: 6.18065
  Sterimol/B4: 9.52037  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 715.061  Positive charged surface: 508.415  Negative charged surface: 206.646  Volume: 432
  Hydrophobic surface: 672.26  Hydrophilic surface: 42.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03055759
PUBCHEM-ZINC03716958