MMsINC Database Search


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MMsINC code: MMs00741802

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCNC(=O)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H24N2O2/c1-24-13-11-21-20(23)18-8-6-16(7-9-18)14-22-12-10-17-4-2-3-5-19(17)15-22/h2-9H,10-15H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4531 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.47248	SlogP: 1.73677	Reactive groups: 0

Topological Properties
Globularity: 0.073077	Sterimol/B1: 2.2223	Sterimol/B2: 4.37383	Sterimol/B3: 5.44893
Sterimol/B4: 6.12513	Sterimol/L: 17.8387

Surface and Volume Properties
Accessible surface: 629.337	Positive charged surface: 460.049	Negative charged surface: 169.287	Volume: 339
Hydrophobic surface: 558.34	Hydrophilic surface: 70.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00741801
CHEMBRIDGE-ZINC02927906