MMsINC Database Search


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MMsINC code: MMs00460446

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

[nH]1c2c(c3c4CCC(Cc4ncc13)(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6366 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.38257	SlogP: 4.23094	Reactive groups: 0

Topological Properties
Globularity: 0.0630802	Sterimol/B1: 2.05781	Sterimol/B2: 4.13171	Sterimol/B3: 4.84417
Sterimol/B4: 5.95832	Sterimol/L: 13.9942

Surface and Volume Properties
Accessible surface: 459.712	Positive charged surface: 302.501	Negative charged surface: 146.051	Volume: 259
Hydrophobic surface: 390.864	Hydrophilic surface: 68.848

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.