MMsINC Database Search


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MMsINC code: MMs00114331

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

Nc1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C14H14N2/c15-13-5-7-14(8-6-13)16-9-11-3-1-2-4-12(11)10-16/h1-8H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.696 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.92347	SlogP: 3.3218	Reactive groups: 0

Topological Properties
Globularity: 0.0225787	Sterimol/B1: 2.12979	Sterimol/B2: 3.24651	Sterimol/B3: 3.25632
Sterimol/B4: 4.63876	Sterimol/L: 14.1852

Surface and Volume Properties
Accessible surface: 424.749	Positive charged surface: 271.91	Negative charged surface: 152.839	Volume: 216.625
Hydrophobic surface: 348.831	Hydrophilic surface: 75.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.