MMsINC Database Search


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MMsINC code: MMs00090799

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1834 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.87374	SlogP: 1.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0533684	Sterimol/B1: 2.519	Sterimol/B2: 2.92706	Sterimol/B3: 4.63071
Sterimol/B4: 6.06073	Sterimol/L: 17.5767

Surface and Volume Properties
Accessible surface: 550.72	Positive charged surface: 389.195	Negative charged surface: 156.006	Volume: 296.5
Hydrophobic surface: 472.564	Hydrophilic surface: 78.156

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

search links for this molecule:

Parent related molecule:

MMs00090798
ASINEX-ZINC00198612