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IFLAB-ZINC03007694

MMsINC code: MMs02004531

Type: Ionized
Formula: C₂₁H₂₉N₄O₄+

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C21H28N4O4/c1-23(2)9-5-8-22-21(28)20(27)17-14-25(18-7-4-3-6-16(17)18)15-19(26)24-10-12-29-13-11-24/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8456 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -2.4796	SlogP: -0.4	Reactive groups: 0

Topological Properties
Globularity: 0.026279	Sterimol/B1: 2.75305	Sterimol/B2: 4.54027	Sterimol/B3: 5.15609
Sterimol/B4: 7.10402	Sterimol/L: 21.3471

Surface and Volume Properties
Accessible surface: 730.128	Positive charged surface: 555.912	Negative charged surface: 167.724	Volume: 396.75
Hydrophobic surface: 543.49	Hydrophilic surface: 186.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02004530
IFLAB-ZINC03007694