MMsINC Database Search


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MMsINC code: MMs00774447

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C21H25NO3/c1-14(2)17-6-8-18(9-7-17)16(5)22-25-21(23)19-10-12-20(13-11-19)24-15(3)4/h6-15H,1-5H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.661 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -6.19754	SlogP: 5.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0187233	Sterimol/B1: 2.33306	Sterimol/B2: 3.42135	Sterimol/B3: 4.87178
Sterimol/B4: 4.8973	Sterimol/L: 21.6549

Surface and Volume Properties
Accessible surface: 662.188	Positive charged surface: 410.276	Negative charged surface: 251.912	Volume: 351
Hydrophobic surface: 519.606	Hydrophilic surface: 142.582

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

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Ions/Tautomers related molecules: no related molecules available.