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MMsINC code: MMs01970927

Type: Ionized
Formula: C₁₈H₂₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H22N4O3/c23-17(20-8-3-9-22-10-12-25-13-11-22)18(24)21-16-6-1-5-15-14(16)4-2-7-19-15/h1-2,4-7H,3,8-13H2,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7515 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -2.71483	SlogP: -0.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0463804	Sterimol/B1: 2.3239	Sterimol/B2: 3.02423	Sterimol/B3: 5.03946
Sterimol/B4: 6.70576	Sterimol/L: 18.6981

Surface and Volume Properties
Accessible surface: 628.517	Positive charged surface: 460.239	Negative charged surface: 163.026	Volume: 335.125
Hydrophobic surface: 480.587	Hydrophilic surface: 147.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01970926
IBS-ZINC06760401