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MMsINC code: MMs01948464

Type: Ionized
Formula: C₂₃H₂₇N₃O₃+2

SMILES:

O1c2c(cccc2)C(=O)C(c2ccccc2)=C1NC(=O)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C23H25N3O3/c1-2-25-12-14-26(15-13-25)16-20(27)24-23-21(17-8-4-3-5-9-17)22(28)18-10-6-7-11-19(18)29-23/h3-11H,2,12-16H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.858 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.00966	SlogP: -0.45	Reactive groups: 1

Topological Properties
Globularity: 0.0666798	Sterimol/B1: 2.51105	Sterimol/B2: 5.39798	Sterimol/B3: 6.14395
Sterimol/B4: 8.16374	Sterimol/L: 18.0001

Surface and Volume Properties
Accessible surface: 699.925	Positive charged surface: 489.466	Negative charged surface: 210.459	Volume: 394.375
Hydrophobic surface: 572.432	Hydrophilic surface: 127.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01948463
IBS-ZINC05451715