MMsINC Database Search


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MMsINC code: MMs01952710

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(Cc1cc(ccc1C)C)c1cc(O)c(cc1)-c1ncncc1-c1ccc(OC)cc1

InChI:

InChI=1/C26H24N2O3/c1-17-4-5-18(2)20(12-17)15-31-22-10-11-23(25(29)13-22)26-24(14-27-16-28-26)19-6-8-21(30-3)9-7-19/h4-14,16,29H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.96 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -7.56385	SlogP: 5.98704	Reactive groups: 0

Topological Properties
Globularity: 0.0996341	Sterimol/B1: 2.62929	Sterimol/B2: 4.15422	Sterimol/B3: 6.22305
Sterimol/B4: 8.77054	Sterimol/L: 17.3644

Surface and Volume Properties
Accessible surface: 703.621	Positive charged surface: 474.098	Negative charged surface: 224.576	Volume: 405.125
Hydrophobic surface: 590.851	Hydrophilic surface: 112.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.