MMsINC Database Search


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MMsINC code: MMs01126538

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1cccc1CN(Cc1ccccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5875 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.98716	SlogP: 5.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0652473	Sterimol/B1: 3.76217	Sterimol/B2: 3.88982	Sterimol/B3: 5.61092
Sterimol/B4: 7.78126	Sterimol/L: 17.4002

Surface and Volume Properties
Accessible surface: 645.768	Positive charged surface: 383.279	Negative charged surface: 262.49	Volume: 350.125
Hydrophobic surface: 575.302	Hydrophilic surface: 70.466

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.