MMsINC Database Search


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MMsINC code: MMs00629916

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(Cc2ccccc2)C(=O)C1CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C20H22N2O3/c1-15-6-5-9-17(12-15)21-19(23)13-18-20(24)22(10-11-25-18)14-16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7539 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.06877	SlogP: 3.01762	Reactive groups: 0

Topological Properties
Globularity: 0.0620288	Sterimol/B1: 3.2	Sterimol/B2: 3.85534	Sterimol/B3: 4.50133
Sterimol/B4: 5.1518	Sterimol/L: 19.0281

Surface and Volume Properties
Accessible surface: 611.805	Positive charged surface: 404.68	Negative charged surface: 207.125	Volume: 335.125
Hydrophobic surface: 539.319	Hydrophilic surface: 72.486

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.