MMsINC Database Search


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MMsINC code: MMs01778155

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCCC)c1ccccc1

InChI:

InChI=1/C19H20N2O/c1-2-3-5-14-18-20-17-13-9-8-12-16(17)19(22)21(18)15-10-6-4-7-11-15/h4,6-13H,2-3,5,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8348 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.66411	SlogP: 4.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0761575	Sterimol/B1: 3.60664	Sterimol/B2: 3.6444	Sterimol/B3: 4.76084
Sterimol/B4: 8.75457	Sterimol/L: 15.0023

Surface and Volume Properties
Accessible surface: 562.092	Positive charged surface: 364.782	Negative charged surface: 197.31	Volume: 303
Hydrophobic surface: 501.909	Hydrophilic surface: 60.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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.