MMsINC Database Search


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MMsINC code: MMs02819439

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1ccn(Cc2ccccc2)c1C(C)C

InChI:

InChI=1/C13H16N2/c1-11(2)13-14-8-9-15(13)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1418 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.04684	SlogP: 3.3212	Reactive groups: 0

Topological Properties
Globularity: 0.168713	Sterimol/B1: 2.81916	Sterimol/B2: 3.51973	Sterimol/B3: 4.02861
Sterimol/B4: 5.76781	Sterimol/L: 11.5687

Surface and Volume Properties
Accessible surface: 422.918	Positive charged surface: 283.791	Negative charged surface: 139.127	Volume: 219.75
Hydrophobic surface: 350.979	Hydrophilic surface: 71.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.