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MMsINC code: MMs01943637

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O(C)c1cc2c([nH]c(C(=O)N3CC[NH+](CC3)CC)c2C)cc1

InChI:

InChI=1/C17H23N3O2/c1-4-19-7-9-20(10-8-19)17(21)16-12(2)14-11-13(22-3)5-6-15(14)18-16/h5-6,11,18H,4,7-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1128 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.42824	SlogP: 0.84552	Reactive groups: 0

Topological Properties
Globularity: 0.0894686	Sterimol/B1: 2.88959	Sterimol/B2: 3.98523	Sterimol/B3: 4.55438
Sterimol/B4: 5.51756	Sterimol/L: 18.1007

Surface and Volume Properties
Accessible surface: 565.821	Positive charged surface: 425.4	Negative charged surface: 136.425	Volume: 311
Hydrophobic surface: 452.844	Hydrophilic surface: 112.977

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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Parent related molecule:

MMs01943636
IBS-ZINC05350518