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MMsINC code: MMs02035913

Type: Ionized
Formula: C₁₆H₂₄N₃O₄+

SMILES:

O(C)c1ccc(NC(=O)CC([NH+]2CC[NH+](CC2)C)C(=O)[O-])cc1

InChI:

InChI=1/C16H23N3O4/c1-18-7-9-19(10-8-18)14(16(21)22)11-15(20)17-12-3-5-13(23-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6549 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -1.6714	SlogP: -3.4445	Reactive groups: 0

Topological Properties
Globularity: 0.063022	Sterimol/B1: 2.22222	Sterimol/B2: 3.56548	Sterimol/B3: 4.06068
Sterimol/B4: 8.11979	Sterimol/L: 17.2017

Surface and Volume Properties
Accessible surface: 578.633	Positive charged surface: 436.634	Negative charged surface: 141.999	Volume: 316.5
Hydrophobic surface: 422.397	Hydrophilic surface: 156.236

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:

MMs02035912
IFLAB-ZINC04280023