MMsINC Database Search


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MMsINC code: MMs02854601

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

n1ccccc1CCN1CCc2c1cccc2

InChI:

InChI=1/C15H16N2/c1-2-7-15-13(5-1)8-11-17(15)12-9-14-6-3-4-10-16-14/h1-7,10H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.1 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -2.22031	SlogP: 2.68674	Reactive groups: 0

Topological Properties
Globularity: 0.0928793	Sterimol/B1: 2.73281	Sterimol/B2: 2.82197	Sterimol/B3: 4.06016
Sterimol/B4: 6.55012	Sterimol/L: 13.2

Surface and Volume Properties
Accessible surface: 464.882	Positive charged surface: 316.583	Negative charged surface: 148.299	Volume: 237.75
Hydrophobic surface: 438.146	Hydrophilic surface: 26.736

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.