MMsINC Database Search


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MMsINC code: MMs02678230

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(C)(C)c1ccc(cc1)CNc1ccc(cc1C)C

InChI:

InChI=1/C17H22N2/c1-13-5-10-17(14(2)11-13)18-12-15-6-8-16(9-7-15)19(3)4/h5-11,18H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5822 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.51104	SlogP: 4.24794	Reactive groups: 0

Topological Properties
Globularity: 0.0615237	Sterimol/B1: 3.52392	Sterimol/B2: 3.62204	Sterimol/B3: 3.62558
Sterimol/B4: 4.95269	Sterimol/L: 17.1862

Surface and Volume Properties
Accessible surface: 541.547	Positive charged surface: 383.26	Negative charged surface: 158.287	Volume: 285
Hydrophobic surface: 532.749	Hydrophilic surface: 8.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.