MMsINC Database Search


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MMsINC code: MMs00754515

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N1(CCN(CC1)CCCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H26N2/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1801 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.3342	SlogP: 3.70337	Reactive groups: 0

Topological Properties
Globularity: 0.0604486	Sterimol/B1: 2.91406	Sterimol/B2: 3.12776	Sterimol/B3: 4.03799
Sterimol/B4: 6.98825	Sterimol/L: 17.1754

Surface and Volume Properties
Accessible surface: 602.724	Positive charged surface: 422.339	Negative charged surface: 180.385	Volume: 324.625
Hydrophobic surface: 594.034	Hydrophilic surface: 8.6900000000001

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

MMs00754516
CHEMBRIDGE-ZINC03684059