MMsINC Database Search


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MMsINC code: MMs02023440

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C(C(=O)N1CC[NH+](CC1)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-3-19-8-10-20(11-9-19)17(22)16(21)15-12(2)18-14-7-5-4-6-13(14)15/h4-7,18H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9698 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.70921	SlogP: 0.40602	Reactive groups: 0

Topological Properties
Globularity: 0.0698973	Sterimol/B1: 2.39049	Sterimol/B2: 3.23284	Sterimol/B3: 4.94662
Sterimol/B4: 6.51905	Sterimol/L: 16.3396

Surface and Volume Properties
Accessible surface: 548.085	Positive charged surface: 368.029	Negative charged surface: 174.642	Volume: 303.25
Hydrophobic surface: 422.543	Hydrophilic surface: 125.542

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

search links for this molecule:

Parent related molecule:

MMs02023439
IFLAB-ZINC04163458