MMsINC Database Search


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MMsINC code: MMs00059840

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8597 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.21526	SlogP: 1.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0717736	Sterimol/B1: 3.06537	Sterimol/B2: 3.685	Sterimol/B3: 3.96691
Sterimol/B4: 4.07742	Sterimol/L: 17.3792

Surface and Volume Properties
Accessible surface: 540.81	Positive charged surface: 357.321	Negative charged surface: 183.49	Volume: 298.75
Hydrophobic surface: 490.739	Hydrophilic surface: 50.071

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:

MMs00059839
ASINEX-ZINC00029558