MMsINC Database Search


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MMsINC code: MMs03236718

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1ccccc1C(Cc1ncccc1)CCCC

InChI:

InChI=1/C16H20N2/c1-2-3-8-14(16-10-5-7-12-18-16)13-15-9-4-6-11-17-15/h4-7,9-12,14H,2-3,8,13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9515 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -2.78627	SlogP: 3.99307	Reactive groups: 0

Topological Properties
Globularity: 0.111076	Sterimol/B1: 2.68265	Sterimol/B2: 4.10085	Sterimol/B3: 4.34866
Sterimol/B4: 6.54541	Sterimol/L: 14.6969

Surface and Volume Properties
Accessible surface: 497.387	Positive charged surface: 359.053	Negative charged surface: 138.334	Volume: 263.125
Hydrophobic surface: 468.524	Hydrophilic surface: 28.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.