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MMsINC code: MMs01631180

Type: Tautomer
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1cc(ccc1C)C

InChI:

InChI=1/C26H24N2O2/c1-16-10-12-24(19(4)13-16)28-25(29)21-8-6-5-7-20(21)22(26(28)30)15-27-23-14-17(2)9-11-18(23)3/h5-15,27H,1-4H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.516 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -6.90033	SlogP: 5.56028	Reactive groups: 0

Topological Properties
Globularity: 0.0705962	Sterimol/B1: 3.38321	Sterimol/B2: 4.1053	Sterimol/B3: 5.12435
Sterimol/B4: 9.18125	Sterimol/L: 17.8572

Surface and Volume Properties
Accessible surface: 681.156	Positive charged surface: 373.503	Negative charged surface: 307.653	Volume: 398.25
Hydrophobic surface: 630.599	Hydrophilic surface: 50.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01631179
ENAMINE-ZINC05658067