MMsINC Database Search


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MMsINC code: MMs00456411

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C(C)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C)C(C)C)cc1

InChI:

InChI=1/C21H24N2O3/c1-13(2)19(23-20(25)17-7-5-14(3)6-8-17)21(26)22-18-11-9-16(10-12-18)15(4)24/h5-13,19H,1-4H3,(H,22,26)(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.918 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.04438	SlogP: 3.59072	Reactive groups: 0

Topological Properties
Globularity: 0.0496738	Sterimol/B1: 2.19012	Sterimol/B2: 3.14412	Sterimol/B3: 4.38315
Sterimol/B4: 8.5179	Sterimol/L: 19.3115

Surface and Volume Properties
Accessible surface: 648.301	Positive charged surface: 377.831	Negative charged surface: 270.47	Volume: 352.25
Hydrophobic surface: 515.695	Hydrophilic surface: 132.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.