MMsINC Database Search


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MMsINC code: MMs00334384

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccc2c(cccc2)c1CNCc1ccncc1

InChI:

InChI=1/C19H20N2O/c1-2-22-19-8-7-16-5-3-4-6-17(16)18(19)14-21-13-15-9-11-20-12-10-15/h3-12,21H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5029 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.89061	SlogP: 4.4561	Reactive groups: 0

Topological Properties
Globularity: 0.103179	Sterimol/B1: 2.40708	Sterimol/B2: 3.268	Sterimol/B3: 3.64213
Sterimol/B4: 10.7474	Sterimol/L: 13.7526

Surface and Volume Properties
Accessible surface: 565.871	Positive charged surface: 381.065	Negative charged surface: 173.986	Volume: 304.75
Hydrophobic surface: 505.243	Hydrophilic surface: 60.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00334385
ASINEX-ZINC04413610