MMsINC Database Search


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MMsINC code: MMs02267541

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

N(C(C(N)c1ccccc1)C)C

InChI:

InChI=1/C10H16N2/c1-8(12-2)10(11)9-6-4-3-5-7-9/h3-8,10,12H,11H2,1-2H3/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.382 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.14395	SlogP: 1.3898	Reactive groups: 0

Topological Properties
Globularity: 0.159725	Sterimol/B1: 2.11327	Sterimol/B2: 2.49629	Sterimol/B3: 3.99285
Sterimol/B4: 5.22329	Sterimol/L: 12.2367

Surface and Volume Properties
Accessible surface: 383.874	Positive charged surface: 274.103	Negative charged surface: 109.771	Volume: 185.5
Hydrophobic surface: 295.141	Hydrophilic surface: 88.733

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

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

MMs02267542
NCID-ZINC01618898