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MMsINC code: MMs03191586

Type: Ionized
Formula: C₁₅H₂₂N₃O₄+

SMILES:

Oc1cc(NC(=O)CC([NH+]2CC[NH+](CC2)C)C(=O)[O-])ccc1

InChI:

InChI=1/C15H21N3O4/c1-17-5-7-18(8-6-17)13(15(21)22)10-14(20)16-11-3-2-4-12(19)9-11/h2-4,9,13,19H,5-8,10H2,1H3,(H,16,20)(H,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7112 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -1.25907	SlogP: -3.7475	Reactive groups: 0

Topological Properties
Globularity: 0.0675084	Sterimol/B1: 2.30027	Sterimol/B2: 3.31302	Sterimol/B3: 4.26449
Sterimol/B4: 7.97459	Sterimol/L: 16.2019

Surface and Volume Properties
Accessible surface: 544.487	Positive charged surface: 388.031	Negative charged surface: 156.456	Volume: 296
Hydrophobic surface: 342.201	Hydrophilic surface: 202.286

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:

MMs03191585
PUBCHEM-ZINC05041388