MMsINC Database Search


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MMsINC code: MMs01349628

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C)c1cc(cc(OC)c1C)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H25NO3/c1-14(10-11-16-8-6-5-7-9-16)21-20(22)17-12-18(23-3)15(2)19(13-17)24-4/h5-9,12-14H,10-11H2,1-4H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5572 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.15059	SlogP: 3.76329	Reactive groups: 0

Topological Properties
Globularity: 0.08058	Sterimol/B1: 3.33177	Sterimol/B2: 3.73354	Sterimol/B3: 4.70256
Sterimol/B4: 7.06957	Sterimol/L: 17.075

Surface and Volume Properties
Accessible surface: 628.781	Positive charged surface: 443.452	Negative charged surface: 185.329	Volume: 340.25
Hydrophobic surface: 569.835	Hydrophilic surface: 58.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.