MMsINC Database Search


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MMsINC code: MMs01073494

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

[O-]c1cc(c[nH+]c1C[NH+]1CCCCC1)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.383 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.55791	SlogP: 2.07047	Reactive groups: 0

Topological Properties
Globularity: 0.0810639	Sterimol/B1: 2.738	Sterimol/B2: 2.84579	Sterimol/B3: 4.69898
Sterimol/B4: 5.84898	Sterimol/L: 16.0534

Surface and Volume Properties
Accessible surface: 551.506	Positive charged surface: 406.181	Negative charged surface: 145.324	Volume: 301.875
Hydrophobic surface: 478.228	Hydrophilic surface: 73.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 2
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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Parent related molecule:

MMs01073493
CHEMSTAR-ZINC00186208