MMsINC Database Search


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MMsINC code: MMs03237834

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

Nc1cc(N)ccc1C(C)C

InChI:

InChI=1/C9H14N2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2162 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -2.01755	SlogP: 1.9744	Reactive groups: 0

Topological Properties
Globularity: 0.134662	Sterimol/B1: 2.31076	Sterimol/B2: 3.62748	Sterimol/B3: 4.77807
Sterimol/B4: 4.90603	Sterimol/L: 10.742

Surface and Volume Properties
Accessible surface: 354.739	Positive charged surface: 249.304	Negative charged surface: 105.436	Volume: 165.75
Hydrophobic surface: 200.538	Hydrophilic surface: 154.201

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.