MMsINC Database Search


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MMsINC code: MMs02847876

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C1c2c([nH]c3c2cccc3)CCC1C[NH+]1CCCCC1

InChI:

InChI=1/C18H22N2O/c21-18-13(12-20-10-4-1-5-11-20)8-9-16-17(18)14-6-2-3-7-15(14)19-16/h2-3,6-7,13,19H,1,4-5,8-12H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4014 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.90238	SlogP: 1.98177	Reactive groups: 0

Topological Properties
Globularity: 0.0484846	Sterimol/B1: 2.43606	Sterimol/B2: 3.29597	Sterimol/B3: 3.59028
Sterimol/B4: 6.15894	Sterimol/L: 17.0462

Surface and Volume Properties
Accessible surface: 533.015	Positive charged surface: 385.573	Negative charged surface: 141.043	Volume: 293.5
Hydrophobic surface: 460.498	Hydrophilic surface: 72.517

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02847875
PUBCHEM-ZINC02008680