MMsINC Database Search


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MMsINC code: MMs02764438

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)NC(C(C)(C)C)C

InChI:

InChI=1/C23H24N2O3/c1-14(23(2,3)4)24-22(26)17-12-19(25-18-8-6-5-7-16(17)18)15-9-10-20-21(11-15)28-13-27-20/h5-12,14H,13H2,1-4H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.329 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.72956	SlogP: 4.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0537431	Sterimol/B1: 2.02864	Sterimol/B2: 5.29926	Sterimol/B3: 5.58221
Sterimol/B4: 7.87511	Sterimol/L: 16.7497

Surface and Volume Properties
Accessible surface: 642.358	Positive charged surface: 383.855	Negative charged surface: 248.519	Volume: 371.75
Hydrophobic surface: 476.076	Hydrophilic surface: 166.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.