MMsINC Database Search


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MMsINC code: MMs03322317

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1c2c(ccc1NC1CCCC1)cccc2

InChI:

InChI=1/C14H16N2/c1-4-8-13-11(5-1)9-10-14(16-13)15-12-6-2-3-7-12/h1,4-5,8-10,12H,2-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4859 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.03706	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0570114	Sterimol/B1: 3.28009	Sterimol/B2: 3.70637	Sterimol/B3: 3.99845
Sterimol/B4: 4.33485	Sterimol/L: 14.2983

Surface and Volume Properties
Accessible surface: 446.532	Positive charged surface: 286.709	Negative charged surface: 154.287	Volume: 224.75
Hydrophobic surface: 404.306	Hydrophilic surface: 42.226

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.