MMsINC Database Search


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MMsINC code: MMs01712598

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H22N2O3/c1-14-6-5-9-18(15(14)2)23-20(24)13-26-21(25)11-10-16-12-22-19-8-4-3-7-17(16)19/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5659 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.63072	SlogP: 3.89921	Reactive groups: 1

Topological Properties
Globularity: 0.0538224	Sterimol/B1: 3.52965	Sterimol/B2: 3.63052	Sterimol/B3: 4.64165
Sterimol/B4: 5.01438	Sterimol/L: 20.602

Surface and Volume Properties
Accessible surface: 650.447	Positive charged surface: 399.592	Negative charged surface: 246.65	Volume: 345
Hydrophobic surface: 524.356	Hydrophilic surface: 126.091

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