MMsINC Database Search


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MMsINC code: MMs00113931

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1cc(ccc1)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C14H14N2/c1-11-5-6-14(8-12(11)2)16-10-13-4-3-7-15-9-13/h3-10H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.395 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.99932	SlogP: 3.44904	Reactive groups: 0

Topological Properties
Globularity: 0.0265855	Sterimol/B1: 2.72184	Sterimol/B2: 3.03714	Sterimol/B3: 3.12569
Sterimol/B4: 5.1643	Sterimol/L: 15.0319

Surface and Volume Properties
Accessible surface: 459.978	Positive charged surface: 303.876	Negative charged surface: 156.101	Volume: 225.5
Hydrophobic surface: 429.156	Hydrophilic surface: 30.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.