MMsINC Database Search


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MMsINC code: MMs01073493

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

[O-]c1cc(c[nH+]c1CN1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18-12-16(11-15-7-3-1-4-8-15)13-19-17(18)14-20-9-5-2-6-10-20/h1,3-4,7-8,12-13,21H,2,5-6,9-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0446 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.5823	SlogP: 3.48757	Reactive groups: 0

Topological Properties
Globularity: 0.122802	Sterimol/B1: 2.50568	Sterimol/B2: 4.00256	Sterimol/B3: 4.07836
Sterimol/B4: 6.54479	Sterimol/L: 14.2034

Surface and Volume Properties
Accessible surface: 542.456	Positive charged surface: 377.839	Negative charged surface: 164.616	Volume: 295.25
Hydrophobic surface: 474.855	Hydrophilic surface: 67.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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

MMs01073494
CHEMSTAR-ZINC00186208