MMsINC Database Search


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MMsINC code: MMs03893551

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1ccccc1C1Nc2c(C1)cccc2C

InChI:

InChI=1/C14H14N2/c1-10-5-4-6-11-9-13(16-14(10)11)12-7-2-3-8-15-12/h2-8,13,16H,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.39 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.18836	SlogP: 3.19479	Reactive groups: 0

Topological Properties
Globularity: 0.260166	Sterimol/B1: 2.2011	Sterimol/B2: 3.0455	Sterimol/B3: 4.95651
Sterimol/B4: 6.38828	Sterimol/L: 12.1042

Surface and Volume Properties
Accessible surface: 436.784	Positive charged surface: 290.298	Negative charged surface: 146.486	Volume: 219.5
Hydrophobic surface: 413.288	Hydrophilic surface: 23.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.