MMsINC Database Search


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MMsINC code: MMs01675002

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCN(C(=O)CCc1c2c([nH]c1)cccc2)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-22(13-14-24-17-7-3-2-4-8-17)20(23)12-11-16-15-21-19-10-6-5-9-18(16)19/h2-10,15,21H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.401 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.50303	SlogP: 3.63787	Reactive groups: 0

Topological Properties
Globularity: 0.0507313	Sterimol/B1: 2.06068	Sterimol/B2: 2.5842	Sterimol/B3: 4.7917
Sterimol/B4: 7.65502	Sterimol/L: 18.1218

Surface and Volume Properties
Accessible surface: 615.519	Positive charged surface: 403.666	Negative charged surface: 207.206	Volume: 329.75
Hydrophobic surface: 547.355	Hydrophilic surface: 68.164

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.