MMsINC Database Search


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MMsINC code: MMs02349871

Type: Neutral
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O=C(N(C)C)c1ccc[n+](c1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-18(2)16(21)13-7-6-10-19(11-13)12-15(20)17-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.179 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -2.03293	SlogP: 1.581	Reactive groups: 0

Topological Properties
Globularity: 0.0558339	Sterimol/B1: 2.41973	Sterimol/B2: 3.19989	Sterimol/B3: 4.16509
Sterimol/B4: 6.31079	Sterimol/L: 16.9722

Surface and Volume Properties
Accessible surface: 543.609	Positive charged surface: 391.544	Negative charged surface: 152.065	Volume: 281.25
Hydrophobic surface: 442.917	Hydrophilic surface: 100.692

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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Ions/Tautomers related molecules: no related molecules available.