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OAKWOOD-ZINC04245545

MMsINC code: MMs02549950

Type: Tautomer
Formula: C₁₀H₁₄N₂

SMILES:

N1CC(Nc2ccccc2)CC1

InChI:

InChI=1/C10H14N2/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-12H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.29889	SlogP: 1.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0745696	Sterimol/B1: 3.31009	Sterimol/B2: 3.3415	Sterimol/B3: 3.4278
Sterimol/B4: 4.27371	Sterimol/L: 12.3544

Surface and Volume Properties
Accessible surface: 376.013	Positive charged surface: 264.217	Negative charged surface: 111.797	Volume: 175.75
Hydrophobic surface: 328.915	Hydrophilic surface: 47.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02549949
OAKWOOD-ZINC04245545