MMsINC Database Search


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MMsINC code: MMs00264339

Type: Neutral
Formula: C₂₆H₂₃NO₂

SMILES:

O1c2c(-c3c(n(C)c(-c4ccc(OC)cc4)c3C)C1c1ccccc1)cccc2

InChI:

InChI=1/C26H23NO2/c1-17-23-21-11-7-8-12-22(21)29-26(19-9-5-4-6-10-19)25(23)27(2)24(17)18-13-15-20(28-3)16-14-18/h4-16,26H,1-3H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.841 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -6.84812	SlogP: 6.61262	Reactive groups: 0

Topological Properties
Globularity: 0.0979241	Sterimol/B1: 3.10568	Sterimol/B2: 3.6582	Sterimol/B3: 4.18132
Sterimol/B4: 9.16467	Sterimol/L: 17.2622

Surface and Volume Properties
Accessible surface: 641.034	Positive charged surface: 399.15	Negative charged surface: 241.884	Volume: 383.875
Hydrophobic surface: 608.35	Hydrophilic surface: 32.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.