MMsINC Database Search


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MMsINC code: MMs01151248

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1cc(-n2c(cc(/C(=N/OCc3ccccc3)/C)c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C27H26N2O2/c1-20(28-31-19-22-11-6-4-7-12-22)26-18-27(23-13-8-5-9-14-23)29(21(26)2)24-15-10-16-25(17-24)30-3/h4-18H,19H2,1-3H3/b28-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.464 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.61264	SlogP: 6.66852	Reactive groups: 0

Topological Properties
Globularity: 0.341641	Sterimol/B1: 3.04465	Sterimol/B2: 5.43543	Sterimol/B3: 6.0092
Sterimol/B4: 9.7892	Sterimol/L: 14.9806

Surface and Volume Properties
Accessible surface: 744.692	Positive charged surface: 473.247	Negative charged surface: 271.445	Volume: 424.25
Hydrophobic surface: 707.692	Hydrophilic surface: 37

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.