MMsINC Database Search


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MMsINC code: MMs00046940

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

Nc1cc(ccc1N)C(C)(C)C

InChI:

InChI=1/C10H16N2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9647 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.84622	SlogP: 2.1485	Reactive groups: 0

Topological Properties
Globularity: 0.116603	Sterimol/B1: 2.84105	Sterimol/B2: 3.62356	Sterimol/B3: 3.62475
Sterimol/B4: 5.33701	Sterimol/L: 10.8383

Surface and Volume Properties
Accessible surface: 376.122	Positive charged surface: 262.477	Negative charged surface: 113.645	Volume: 182.125
Hydrophobic surface: 215.751	Hydrophilic surface: 160.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.