MMsINC Database Search


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MMsINC code: MMs00840234

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2c(n(c1)Cc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C17H18N2/c1-13(2)15-9-7-14(8-10-15)11-19-12-18-16-5-3-4-6-17(16)19/h3-10,12-13H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4932 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.97085	SlogP: 4.4744	Reactive groups: 0

Topological Properties
Globularity: 0.116887	Sterimol/B1: 3.00286	Sterimol/B2: 3.93994	Sterimol/B3: 4.36939
Sterimol/B4: 5.09998	Sterimol/L: 14.0643

Surface and Volume Properties
Accessible surface: 498.458	Positive charged surface: 317.087	Negative charged surface: 181.372	Volume: 267.125
Hydrophobic surface: 420.822	Hydrophilic surface: 77.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.