MMsINC Database Search


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MMsINC code: MMs01463136

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H21NO3/c1-14-7-2-4-10-16(14)20(23)24-13-19(22)21-18-12-6-9-15-8-3-5-11-17(15)18/h2-5,7-8,10-11,18H,6,9,12-13H2,1H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5363 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.08186	SlogP: 3.44109	Reactive groups: 0

Topological Properties
Globularity: 0.0655459	Sterimol/B1: 2.0995	Sterimol/B2: 3.15368	Sterimol/B3: 5.79615
Sterimol/B4: 6.36769	Sterimol/L: 17.2808

Surface and Volume Properties
Accessible surface: 590.034	Positive charged surface: 374.727	Negative charged surface: 215.307	Volume: 320
Hydrophobic surface: 527.262	Hydrophilic surface: 62.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.