MMsINC Database Search


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MMsINC code: MMs01658498

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.962 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.54541	SlogP: 4.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0529683	Sterimol/B1: 2.25111	Sterimol/B2: 3.71268	Sterimol/B3: 4.93406
Sterimol/B4: 7.44913	Sterimol/L: 18.2364

Surface and Volume Properties
Accessible surface: 624.823	Positive charged surface: 364.003	Negative charged surface: 255.121	Volume: 346.125
Hydrophobic surface: 474.192	Hydrophilic surface: 150.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.