MMsINC Database Search


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MMsINC code: MMs01715372

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C21H22N2O3/c1-14-6-5-7-15(2)21(14)23-19(24)13-26-20(25)11-10-16-12-22-18-9-4-3-8-17(16)18/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)=86.6269 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.31727	SlogP: 3.89921	Reactive groups: 1

Topological Properties
Globularity: 0.0593574	Sterimol/B1: 2.39015	Sterimol/B2: 3.05041	Sterimol/B3: 4.86113
Sterimol/B4: 7.1052	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 647.972	Positive charged surface: 394.458	Negative charged surface: 248.681	Volume: 346.125
Hydrophobic surface: 530.906	Hydrophilic surface: 117.066

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.