MMsINC Database Search


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MMsINC code: MMs03149202

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C(c1cc(NC(=O)C(C)C)ccc1)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C21H24N2O3/c1-13(2)20(25)22-17-9-5-7-15(11-17)19(24)16-8-6-10-18(12-16)23-21(26)14(3)4/h5-14H,1-4H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.224 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.68367	SlogP: 4.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0557485	Sterimol/B1: 2.31721	Sterimol/B2: 4.11036	Sterimol/B3: 5.7995
Sterimol/B4: 5.98214	Sterimol/L: 19.0756

Surface and Volume Properties
Accessible surface: 650.534	Positive charged surface: 404.615	Negative charged surface: 245.918	Volume: 354.25
Hydrophobic surface: 473.66	Hydrophilic surface: 176.874

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.