MMsINC Database Search


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MMsINC code: MMs03408598

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H25NO3/c1-16(2)25-19-11-9-18(15-20(19)24-3)10-12-21(23)22-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.338 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.62138	SlogP: 3.85447	Reactive groups: 0

Topological Properties
Globularity: 0.0983353	Sterimol/B1: 2.12148	Sterimol/B2: 3.4978	Sterimol/B3: 5.80083
Sterimol/B4: 8.33778	Sterimol/L: 16.0219

Surface and Volume Properties
Accessible surface: 671.884	Positive charged surface: 456.525	Negative charged surface: 215.36	Volume: 351
Hydrophobic surface: 583.027	Hydrophilic surface: 88.857

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.