MMsINC Database Search


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MMsINC code: MMs00754269

Type: Neutral
Formula: C₂₀H₃₂N₂

SMILES:

N(C)(C1CCCCC1)C1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C20H32N2/c1-21(19-10-6-3-7-11-19)20-13-16-22(17-14-20)15-12-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5342 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.23921	SlogP: 3.95797	Reactive groups: 0

Topological Properties
Globularity: 0.0522072	Sterimol/B1: 2.37545	Sterimol/B2: 3.04339	Sterimol/B3: 4.1177
Sterimol/B4: 6.29522	Sterimol/L: 18.3005

Surface and Volume Properties
Accessible surface: 594.825	Positive charged surface: 456.867	Negative charged surface: 137.958	Volume: 337.125
Hydrophobic surface: 592.019	Hydrophilic surface: 2.806

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

MMs00754270
CHEMBRIDGE-ZINC03683200