MMsINC Database Search


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MMsINC code: MMs01176903

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1)CNc1ccccc1C

InChI:

InChI=1/C13H14N2/c1-11-4-2-3-5-13(11)15-10-12-6-8-14-9-7-12/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0279 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.85157	SlogP: 3.26852	Reactive groups: 0

Topological Properties
Globularity: 0.097985	Sterimol/B1: 2.12523	Sterimol/B2: 3.61899	Sterimol/B3: 3.62582
Sterimol/B4: 6.5284	Sterimol/L: 13.4234

Surface and Volume Properties
Accessible surface: 435.55	Positive charged surface: 290.698	Negative charged surface: 144.852	Volume: 211.875
Hydrophobic surface: 410.604	Hydrophilic surface: 24.946

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.