MMsINC Database Search


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MMsINC code: MMs00569314

Type: Neutral
Formula: C₂₈H₂₃NO₃

SMILES:

O(CC)c1ccc(cc1OC)-c1nc2c(c3c(cc2)cccc3)c(c1)-c1ccc(O)cc1

InChI:

InChI=1/C28H23NO3/c1-3-32-26-15-11-20(16-27(26)31-2)25-17-23(19-8-12-21(30)13-9-19)28-22-7-5-4-6-18(22)10-14-24(28)29-25/h4-17,30H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.433 kcal/mol

Physical Properties
Molecular Weight: 421.496 g/mol	logS: -8.73888	SlogP: 6.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0245207	Sterimol/B1: 3.42901	Sterimol/B2: 3.76833	Sterimol/B3: 5.09266
Sterimol/B4: 7.91912	Sterimol/L: 18.8408

Surface and Volume Properties
Accessible surface: 710.573	Positive charged surface: 450.532	Negative charged surface: 240.026	Volume: 410.875
Hydrophobic surface: 601.849	Hydrophilic surface: 108.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.