MMsINC Database Search


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MMsINC code: MMs01340675

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1n(-c2ccccc2)c(N)cc1-c1ccc(cc1)CCC

InChI:

InChI=1/C18H19N3/c1-2-6-14-9-11-15(12-10-14)17-13-18(19)21(20-17)16-7-4-3-5-8-16/h3-5,7-13H,2,6,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6062 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -5.47047	SlogP: 4.07397	Reactive groups: 0

Topological Properties
Globularity: 0.0195754	Sterimol/B1: 2.45298	Sterimol/B2: 3.36919	Sterimol/B3: 4.09565
Sterimol/B4: 5.51031	Sterimol/L: 18.0646

Surface and Volume Properties
Accessible surface: 559.609	Positive charged surface: 327.822	Negative charged surface: 231.787	Volume: 292.875
Hydrophobic surface: 471.681	Hydrophilic surface: 87.928

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