MMsINC Database Search


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MMsINC code: MMs01246113

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C21H24N2O4/c1-21(2,3)16-11-9-15(10-12-16)20(26)22-13-19(25)27-14-18(24)23-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.322 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.95519	SlogP: 2.8958	Reactive groups: 1

Topological Properties
Globularity: 0.0137393	Sterimol/B1: 2.31174	Sterimol/B2: 3.77789	Sterimol/B3: 4.77712
Sterimol/B4: 4.89397	Sterimol/L: 23.1089

Surface and Volume Properties
Accessible surface: 684.276	Positive charged surface: 420.264	Negative charged surface: 264.013	Volume: 362.75
Hydrophobic surface: 494.262	Hydrophilic surface: 190.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.