MMsINC Database Search


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MMsINC code: MMs03236851

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.936 kcal/mol

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

Topological Properties
Globularity: 0.150468	Sterimol/B1: 3.5159	Sterimol/B2: 3.60618	Sterimol/B3: 4.03288
Sterimol/B4: 6.28452	Sterimol/L: 14.6573

Surface and Volume Properties
Accessible surface: 502.404	Positive charged surface: 365.747	Negative charged surface: 136.657	Volume: 264.75
Hydrophobic surface: 466.779	Hydrophilic surface: 35.625

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.