MMsINC Database Search


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MMsINC code: MMs00352857

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N(C(C)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C14H22N2/c1-12(13-6-4-3-5-7-13)15-14-8-10-16(2)11-9-14/h3-7,12,14-15H,8-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0576 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.90286	SlogP: 2.5269	Reactive groups: 0

Topological Properties
Globularity: 0.109629	Sterimol/B1: 2.27159	Sterimol/B2: 2.4419	Sterimol/B3: 5.2306
Sterimol/B4: 5.46954	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 477.986	Positive charged surface: 361.821	Negative charged surface: 116.164	Volume: 245.25
Hydrophobic surface: 448.22	Hydrophilic surface: 29.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00352858
ASINEX-ZINC04569266