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NCID-ZINC01630789

 MMsINC code: MMs02275928
Type: Neutral
Formula: C26H21N3O2
SMILES:   OC(C(O)c1[nH]c2c(c1)cccc2)(c1[nH]c2c(c1)cccc2)c1[nH]c2c(c1)c
ccc2
InChI:   InChI=1/C26H21N3O2/c30-25(22-13-16-7-1-4-10-19(16)27-22)26(31,23-14-17-8-2-5-11-20(17)28-23)24-15-18-9-3-6-12-21(18)29-24/h1-15,25,27-31H/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -5.81762  SlogP: 5.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105616  Sterimol/B1: 3.54619  Sterimol/B2: 4.19131  Sterimol/B3: 4.33001
  Sterimol/B4: 8.85724  Sterimol/L: 17.6968 
 
 Surface and Volume Properties
  Accessible surface: 665.188  Positive charged surface: 365.971  Negative charged surface: 286.957  Volume: 390
  Hydrophobic surface: 575.842  Hydrophilic surface: 89.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.