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IFLAB-ZINC04939492

MMsINC code: MMs02067079

Type: Ionized
Formula: C₁₉H₃₀N₃O₄+

SMILES:

O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(cc1)CC)C(=O)[O-]

InChI:

InChI=1/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5174 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -2.82362	SlogP: -2.43533	Reactive groups: 0

Topological Properties
Globularity: 0.0247098	Sterimol/B1: 2.54115	Sterimol/B2: 2.74961	Sterimol/B3: 3.87281
Sterimol/B4: 9.92763	Sterimol/L: 20.2571

Surface and Volume Properties
Accessible surface: 688.632	Positive charged surface: 501.328	Negative charged surface: 187.304	Volume: 367
Hydrophobic surface: 505.693	Hydrophilic surface: 182.939

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:

MMs02067078
IFLAB-ZINC04939492