MMsINC Database Search


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MMsINC code: MMs00754521

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N1(CCN(CC1)CC)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26N2/c1-2-21-13-15-22(16-14-21)17-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.347 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.3342	SlogP: 3.456	Reactive groups: 0

Topological Properties
Globularity: 0.150081	Sterimol/B1: 3.21822	Sterimol/B2: 3.41214	Sterimol/B3: 4.42974
Sterimol/B4: 7.14392	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 574.834	Positive charged surface: 406.049	Negative charged surface: 168.785	Volume: 323.25
Hydrophobic surface: 549.655	Hydrophilic surface: 25.179

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

MMs00754522
CHEMBRIDGE-ZINC03684072