MMsINC Database Search


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MMsINC code: MMs00309514

Type: Neutral
Formula: C₁₆H₂₄N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)C1CCCC1

InChI:

InChI=1/C16H24N2/c1-2-6-15(7-3-1)14-17-10-12-18(13-11-17)16-8-4-5-9-16/h1-3,6-7,16H,4-5,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8131 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -2.25898	SlogP: 3.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0704486	Sterimol/B1: 2.7501	Sterimol/B2: 3.02966	Sterimol/B3: 3.97831
Sterimol/B4: 5.67389	Sterimol/L: 15.3122

Surface and Volume Properties
Accessible surface: 504.869	Positive charged surface: 387.427	Negative charged surface: 117.443	Volume: 270.5
Hydrophobic surface: 497.098	Hydrophilic surface: 7.771

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

MMs00309515
ASINEX-ZINC04133923