MMsINC Database Search


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MMsINC code: MMs00658907

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(C(O)C(=O)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c24-20(17-14-22-18-9-5-4-8-16(17)18)21(25)19(15-6-2-1-3-7-15)23-10-12-26-13-11-23/h1-9,14,19,21-22,25H,10-13H2/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.17 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.73442	SlogP: 2.8805	Reactive groups: 0

Topological Properties
Globularity: 0.10952	Sterimol/B1: 2.55418	Sterimol/B2: 2.87066	Sterimol/B3: 4.75611
Sterimol/B4: 9.25452	Sterimol/L: 15.4262

Surface and Volume Properties
Accessible surface: 579.05	Positive charged surface: 371.897	Negative charged surface: 202.895	Volume: 340.5
Hydrophobic surface: 473.974	Hydrophilic surface: 105.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.