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PUBCHEM-ZINC03737931

 MMsINC code: MMs03065009
Type: Neutral
Formula: C26H27N3O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H27N3O/c1-29(2)20-10-8-19(9-11-20)25-26-22(14-15-27-25)23-16-21(12-13-24(23)28-26)30-17-18-6-4-3-5-7-18/h3-13,16,25,27-28H,14-15,17H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.26566  SlogP: 5.40987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058021  Sterimol/B1: 2.35828  Sterimol/B2: 3.11116  Sterimol/B3: 4.7183
  Sterimol/B4: 8.61371  Sterimol/L: 21.3151 
 
 Surface and Volume Properties
  Accessible surface: 719.685  Positive charged surface: 504.611  Negative charged surface: 209.624  Volume: 408.25
  Hydrophobic surface: 673.846  Hydrophilic surface: 45.839
 
 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


MMs03065010
PUBCHEM-ZINC03737931