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ASINEX-ZINC01750069

 MMsINC code: MMs00256273
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H28N2O3/c1-29-24-12-11-18(15-25(24)30-2)13-14-26-16-19(28)17-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15,19,26,28H,13-14,16-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.91  SlogP: 4.27127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213803  Sterimol/B1: 2.63684  Sterimol/B2: 4.1012  Sterimol/B3: 4.21798
  Sterimol/B4: 7.66521  Sterimol/L: 21.0266 
 
 Surface and Volume Properties
  Accessible surface: 738.547  Positive charged surface: 506.246  Negative charged surface: 219.56  Volume: 410
  Hydrophobic surface: 674.602  Hydrophilic surface: 63.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00256274
ASINEX-ZINC01750069