MMsINC Database Search


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MMsINC code: MMs02055062

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(N2CC(NC(=O)CCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C20H22N2O3/c1-25-18-10-8-17(9-11-18)22-14-16(13-20(22)24)21-19(23)12-7-15-5-3-2-4-6-15/h2-6,8-11,16H,7,12-14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8846 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.44598	SlogP: 2.54947	Reactive groups: 0

Topological Properties
Globularity: 0.0673499	Sterimol/B1: 2.17867	Sterimol/B2: 3.69533	Sterimol/B3: 4.52123
Sterimol/B4: 7.47995	Sterimol/L: 19.4178

Surface and Volume Properties
Accessible surface: 630.497	Positive charged surface: 414.034	Negative charged surface: 216.463	Volume: 335.75
Hydrophobic surface: 543.227	Hydrophilic surface: 87.27

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.