MMsINC Database Search


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MMsINC code: MMs02794766

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1cnc(Nc2ccc(N(C)C)cc2)cc1-c1ccccc1

InChI:

InChI=1/C18H18N4/c1-22(2)16-10-8-15(9-11-16)21-18-12-17(19-13-20-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6324 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.54191	SlogP: 3.9532	Reactive groups: 0

Topological Properties
Globularity: 0.0150704	Sterimol/B1: 2.55625	Sterimol/B2: 3.44049	Sterimol/B3: 3.53488
Sterimol/B4: 5.15179	Sterimol/L: 18.7793

Surface and Volume Properties
Accessible surface: 559.74	Positive charged surface: 388.278	Negative charged surface: 166.072	Volume: 297.75
Hydrophobic surface: 485.381	Hydrophilic surface: 74.359

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.