MMsINC Database Search


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MMsINC code: MMs02370513

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1ccc(cc1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H16N2/c1-18-12-14(15-4-2-3-5-16(15)18)7-6-13-8-10-17-11-9-13/h2-5,8-12H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3135 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -2.4885	SlogP: 3.71764	Reactive groups: 0

Topological Properties
Globularity: 0.0260985	Sterimol/B1: 2.36732	Sterimol/B2: 2.64394	Sterimol/B3: 2.87867
Sterimol/B4: 7.70642	Sterimol/L: 14.0236

Surface and Volume Properties
Accessible surface: 483.307	Positive charged surface: 336.591	Negative charged surface: 141.966	Volume: 254
Hydrophobic surface: 453.9	Hydrophilic surface: 29.407

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.