MMsINC Database Search


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MMsINC code: MMs00295709

Type: Ionized
Formula: C₁₇H₁₉N₂O₂+

SMILES:

O=C1N(CCC[NH+](C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H18N2O2/c1-18(2)10-5-11-19-16(20)13-8-3-6-12-7-4-9-14(15(12)13)17(19)21/h3-4,6-9H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5885 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -3.88788	SlogP: 0.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0524993	Sterimol/B1: 2.299	Sterimol/B2: 3.73908	Sterimol/B3: 4.75995
Sterimol/B4: 6.08529	Sterimol/L: 15.514

Surface and Volume Properties
Accessible surface: 528.746	Positive charged surface: 366.278	Negative charged surface: 152.11	Volume: 284.25
Hydrophobic surface: 408.964	Hydrophilic surface: 119.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00295708
ASINEX-ZINC04006372