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IFLAB-ZINC04248082

MMsINC code: MMs02028810

Type: Ionized
Formula: C₁₉H₃₀N₃O₄+

SMILES:

O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1cccc(C)c1C)C(=O)[O-]

InChI:

InChI=1/C19H29N3O4/c1-14-5-3-6-16(15(14)2)21-18(23)13-17(19(24)25)20-7-4-8-22-9-11-26-12-10-22/h3,5-6,17,20H,4,7-13H2,1-2H3,(H,21,23)(H,24,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1854 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -2.46887	SlogP: -2.38086	Reactive groups: 0

Topological Properties
Globularity: 0.0285605	Sterimol/B1: 3.364	Sterimol/B2: 3.61394	Sterimol/B3: 4.31967
Sterimol/B4: 7.12013	Sterimol/L: 20.3438

Surface and Volume Properties
Accessible surface: 676.805	Positive charged surface: 488.734	Negative charged surface: 188.071	Volume: 366.75
Hydrophobic surface: 528.714	Hydrophilic surface: 148.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02028809
IFLAB-ZINC04248082