MMsINC Database Search


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MMsINC code: MMs00111287

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccc(cc1)CNc1cc(ccc1C)C

InChI:

InChI=1/C14H16N2/c1-11-3-4-12(2)14(9-11)16-10-13-5-7-15-8-6-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5295 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.32549	SlogP: 3.57694	Reactive groups: 0

Topological Properties
Globularity: 0.0874596	Sterimol/B1: 2.23845	Sterimol/B2: 3.62207	Sterimol/B3: 3.62369
Sterimol/B4: 7.28175	Sterimol/L: 13.5046

Surface and Volume Properties
Accessible surface: 465.464	Positive charged surface: 317.034	Negative charged surface: 148.43	Volume: 232.125
Hydrophobic surface: 439.946	Hydrophilic surface: 25.518

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.