MMsINC Database Search


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MMsINC code: MMs02656855

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

n1cc(NC(C)C)ccc1

InChI:

InChI=1/C8H12N2/c1-7(2)10-8-4-3-5-9-6-8/h3-7,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6077 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -0.57762	SlogP: 1.9019	Reactive groups: 0

Topological Properties
Globularity: 0.100111	Sterimol/B1: 2.34546	Sterimol/B2: 2.88909	Sterimol/B3: 3.92268
Sterimol/B4: 4.03394	Sterimol/L: 10.9753

Surface and Volume Properties
Accessible surface: 341.136	Positive charged surface: 243.907	Negative charged surface: 97.2282	Volume: 152.75
Hydrophobic surface: 268.627	Hydrophilic surface: 72.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.