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PUBCHEM-ZINC03736474

 MMsINC code: MMs03063959
Type: Neutral
Formula: C27H28N2O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H28N2O/c1-18(2)20-8-10-21(11-9-20)26-27-23(14-15-28-26)24-16-22(12-13-25(24)29-27)30-17-19-6-4-3-5-7-19/h3-13,16,18,26,28-29H,14-15,17H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -6.84261  SlogP: 6.46727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536262  Sterimol/B1: 2.24854  Sterimol/B2: 3.50317  Sterimol/B3: 4.45372
  Sterimol/B4: 9.40704  Sterimol/L: 21.6734 
 
 Surface and Volume Properties
  Accessible surface: 724.396  Positive charged surface: 474.793  Negative charged surface: 244.235  Volume: 412
  Hydrophobic surface: 639.025  Hydrophilic surface: 85.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03063960
PUBCHEM-ZINC03736474