MMsINC Database Search


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MMsINC code: MMs01893066

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(CN1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.295 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.74817	SlogP: 3.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0345684	Sterimol/B1: 3.1126	Sterimol/B2: 3.60373	Sterimol/B3: 3.7346
Sterimol/B4: 5.30836	Sterimol/L: 18.8026

Surface and Volume Properties
Accessible surface: 584.015	Positive charged surface: 365.017	Negative charged surface: 213.185	Volume: 321.75
Hydrophobic surface: 501.692	Hydrophilic surface: 82.323

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.