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ACROSORGANICS-ZINC04272046

 MMsINC code: MMs00017781
Type: Ionized
Formula: C26H25N2O3-
SMILES:   O1C=2C(C=C(C)/C(=N\CC)/C=2)=C(c2cc(C)c(NCC)cc12)c1ccccc1C(=O
)[O-]
InChI:   InChI=1/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27H,5-6H2,1-4H3,(H,29,30)/p-1/b28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -6.68107  SlogP: 4.10661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688497  Sterimol/B1: 4.16691  Sterimol/B2: 4.31322  Sterimol/B3: 4.70085
  Sterimol/B4: 10.6429  Sterimol/L: 15.9502 
 
 Surface and Volume Properties
  Accessible surface: 702.972  Positive charged surface: 455.859  Negative charged surface: 244.878  Volume: 414.5
  Hydrophobic surface: 574.65  Hydrophilic surface: 128.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00017780
ACROSORGANICS-ZINC04272046