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IFLAB-ZINC04939593

MMsINC code: MMs02067165

Type: Ionized
Formula: C₁₇H₂₅N₄O₄+

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C17H24N4O4/c1-12(22)18-13-3-5-14(6-4-13)19-16(23)11-15(17(24)25)21-9-7-20(2)8-10-21/h3-6,15H,7-11H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -1.83047	SlogP: -3.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0504547	Sterimol/B1: 3.33892	Sterimol/B2: 3.75692	Sterimol/B3: 4.02909
Sterimol/B4: 7.23846	Sterimol/L: 18.4727

Surface and Volume Properties
Accessible surface: 621.457	Positive charged surface: 438.429	Negative charged surface: 183.028	Volume: 338.875
Hydrophobic surface: 414.955	Hydrophilic surface: 206.502

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

MMs02067164
IFLAB-ZINC04939593