MMsINC Database Search


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MMsINC code: MMs03083170

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

N(N)CCc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2156 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.03904	SlogP: 1.30921	Reactive groups: 0

Topological Properties
Globularity: 0.0830419	Sterimol/B1: 2.56867	Sterimol/B2: 3.61859	Sterimol/B3: 3.66899
Sterimol/B4: 4.64265	Sterimol/L: 13.0045

Surface and Volume Properties
Accessible surface: 397.543	Positive charged surface: 267.997	Negative charged surface: 129.546	Volume: 185.625
Hydrophobic surface: 298.138	Hydrophilic surface: 99.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.