MMsINC Database Search


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MMsINC code: MMs03106725

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc(NCc2ccccc2)cc1-c1ccccc1C

InChI:

InChI=1/C18H17N3/c1-14-7-5-6-10-16(14)17-11-18(21-13-20-17)19-12-15-8-3-2-4-9-15/h2-11,13H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0123 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.03246	SlogP: 4.33052	Reactive groups: 0

Topological Properties
Globularity: 0.0710336	Sterimol/B1: 2.94687	Sterimol/B2: 3.68174	Sterimol/B3: 4.3567
Sterimol/B4: 6.54661	Sterimol/L: 16.4185

Surface and Volume Properties
Accessible surface: 545.132	Positive charged surface: 331.995	Negative charged surface: 209.236	Volume: 285.75
Hydrophobic surface: 459.452	Hydrophilic surface: 85.68

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.