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MMsINC code: MMs02082713

Type: Ionized
Formula: C₁₅H₂₁N₄O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C15H20N4O4/c16-13(20)11-1-3-12(4-2-11)18-15(22)14(21)17-5-6-19-7-9-23-10-8-19/h1-4H,5-10H2,(H2,16,20)(H,17,21)(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4607 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -2.17664	SlogP: -2.2447	Reactive groups: 0

Topological Properties
Globularity: 0.0216675	Sterimol/B1: 2.75385	Sterimol/B2: 2.99517	Sterimol/B3: 3.62446
Sterimol/B4: 5.12517	Sterimol/L: 20.0052

Surface and Volume Properties
Accessible surface: 587.426	Positive charged surface: 427.4	Negative charged surface: 160.027	Volume: 303.75
Hydrophobic surface: 347.378	Hydrophilic surface: 240.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02082712
IFLAB-ZINC05251031