MMsINC Database Search


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MMsINC code: MMs03192604

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(O\N=C(\N)/c1ccc(cc1)C)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N2O3/c1-14-5-7-15(8-6-14)19(21)22-25-18(23)13-24-17-11-9-16(10-12-17)20(2,3)4/h5-12H,13H2,1-4H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.087 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -6.49855	SlogP: 3.53502	Reactive groups: 0

Topological Properties
Globularity: 0.0127182	Sterimol/B1: 3.20277	Sterimol/B2: 3.6214	Sterimol/B3: 3.62724
Sterimol/B4: 5.37085	Sterimol/L: 21.693

Surface and Volume Properties
Accessible surface: 658.223	Positive charged surface: 407.351	Negative charged surface: 250.872	Volume: 343.875
Hydrophobic surface: 488.419	Hydrophilic surface: 169.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.