MMsINC Database Search


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MMsINC code: MMs02794737

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc(Nc2ccccc2CC)cc1-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-2-14-8-6-7-11-16(14)21-18-12-17(19-13-20-18)15-9-4-3-5-10-15/h3-13H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7107 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.29019	SlogP: 4.44957	Reactive groups: 0

Topological Properties
Globularity: 0.0182612	Sterimol/B1: 2.2756	Sterimol/B2: 2.51285	Sterimol/B3: 3.3343
Sterimol/B4: 7.83527	Sterimol/L: 16.119

Surface and Volume Properties
Accessible surface: 529.856	Positive charged surface: 319.282	Negative charged surface: 204.89	Volume: 283.25
Hydrophobic surface: 449.972	Hydrophilic surface: 79.884

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.