MMsINC Database Search


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MMsINC code: MMs00342443

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CC)c1ccccc1CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2O/c1-2-22-19-10-6-3-7-16(19)13-20-12-11-15-14-21-18-9-5-4-8-17(15)18/h3-10,14,20-21H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2566 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.62224	SlogP: 4.16527	Reactive groups: 0

Topological Properties
Globularity: 0.0327646	Sterimol/B1: 2.39908	Sterimol/B2: 3.10618	Sterimol/B3: 3.15462
Sterimol/B4: 8.33561	Sterimol/L: 16.8094

Surface and Volume Properties
Accessible surface: 586.409	Positive charged surface: 385.42	Negative charged surface: 197.188	Volume: 313
Hydrophobic surface: 501.414	Hydrophilic surface: 84.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00342444
ASINEX-ZINC04488631