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IFLAB-ZINC05257818

MMsINC code: MMs02086901

Type: Ionized
Formula: C₁₇H₂₇N₄O₄+

SMILES:

O(C)c1ccc(NC(=O)CC([NH2+]CCN2CC[NH2+]CC2)C(=O)[O-])cc1

InChI:

InChI=1/C17H26N4O4/c1-25-14-4-2-13(3-5-14)20-16(22)12-15(17(23)24)19-8-11-21-9-6-18-7-10-21/h2-5,15,18-19H,6-12H2,1H3,(H,20,22)(H,23,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5852 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.427 g/mol	logS: -1.30739	SlogP: -3.4153	Reactive groups: 0

Topological Properties
Globularity: 0.0359329	Sterimol/B1: 2.44654	Sterimol/B2: 3.35825	Sterimol/B3: 3.56352
Sterimol/B4: 9.62661	Sterimol/L: 18.6519

Surface and Volume Properties
Accessible surface: 646.326	Positive charged surface: 499.181	Negative charged surface: 147.144	Volume: 342.875
Hydrophobic surface: 458.771	Hydrophilic surface: 187.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 2
Chiral centers: 1

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:

MMs02086900
IFLAB-ZINC05257818