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PUBCHEM-ZINC03738091

 MMsINC code: MMs03065123
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCC)cc1
InChI:   InChI=1/C27H28N2O2/c1-2-16-30-21-10-8-20(9-11-21)26-27-23(14-15-28-26)24-17-22(12-13-25(24)29-27)31-18-19-6-4-3-5-7-19/h3-13,17,26,28-29H,2,14-16,18H2,1H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.91761  SlogP: 6.13267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570999  Sterimol/B1: 2.12609  Sterimol/B2: 2.80961  Sterimol/B3: 5.36557
  Sterimol/B4: 9.69002  Sterimol/L: 22.3657 
 
 Surface and Volume Properties
  Accessible surface: 753.091  Positive charged surface: 502.674  Negative charged surface: 245.559  Volume: 420.25
  Hydrophobic surface: 677.389  Hydrophilic surface: 75.702
 
 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


MMs03065124
PUBCHEM-ZINC03738091