MMsINC Database Search


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MMsINC code: MMs00025788

Type: Neutral
Formula: C₁₆H₂₆N₂

SMILES:

N(C(CN1CCCCC1)c1ccccc1)C(C)C

InChI:

InChI=1/C16H26N2/c1-14(2)17-16(15-9-5-3-6-10-15)13-18-11-7-4-8-12-18/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1826 kcal/mol

Physical Properties
Molecular Weight: 246.398 g/mol	logS: -2.43184	SlogP: 3.3071	Reactive groups: 0

Topological Properties
Globularity: 0.174196	Sterimol/B1: 2.72493	Sterimol/B2: 3.02968	Sterimol/B3: 4.25935
Sterimol/B4: 6.83829	Sterimol/L: 14.0688

Surface and Volume Properties
Accessible surface: 509.332	Positive charged surface: 373.784	Negative charged surface: 135.547	Volume: 281.5
Hydrophobic surface: 464.167	Hydrophilic surface: 45.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00025790
ALFAAESAR-ZINC05240072