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MMsINC code: MMs01937912

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C)c1cc2c([nH]c(C(=O)NCC[NH+](C)C)c2C)cc1

InChI:

InChI=1/C15H21N3O2/c1-10-12-9-11(20-4)5-6-13(12)17-14(10)15(19)16-7-8-18(2)3/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6819 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.05818	SlogP: 0.35922	Reactive groups: 0

Topological Properties
Globularity: 0.0319345	Sterimol/B1: 2.02527	Sterimol/B2: 3.35075	Sterimol/B3: 3.52343
Sterimol/B4: 7.02443	Sterimol/L: 18.4816

Surface and Volume Properties
Accessible surface: 551.365	Positive charged surface: 432.406	Negative charged surface: 113.504	Volume: 286.5
Hydrophobic surface: 425.863	Hydrophilic surface: 125.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01937911
IBS-ZINC05307517