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MMsINC code: MMs02023459

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

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

InChI:

InChI=1/C17H23N3O2/c1-4-20(5-2)11-10-18-17(22)16(21)15-12(3)19-14-9-7-6-8-13(14)15/h6-9,19H,4-5,10-11H2,1-3H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4948 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.99357	SlogP: 0.69992	Reactive groups: 0

Topological Properties
Globularity: 0.0314838	Sterimol/B1: 2.28464	Sterimol/B2: 3.26609	Sterimol/B3: 3.53531
Sterimol/B4: 7.06796	Sterimol/L: 17.4532

Surface and Volume Properties
Accessible surface: 586.352	Positive charged surface: 389.305	Negative charged surface: 190.926	Volume: 314.75
Hydrophobic surface: 435.123	Hydrophilic surface: 151.229

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

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Parent related molecule:

MMs02023458
IFLAB-ZINC04163502