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MMsINC code: MMs00484508

Type: Ionized
Formula: C₁₅H₂₄N₃O₄+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C15H23N3O4/c16-8-2-1-3-13(15(21)22)18-14(20)12(17)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0261 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -1.42607	SlogP: -2.80793	Reactive groups: 0

Topological Properties
Globularity: 0.0461758	Sterimol/B1: 2.53017	Sterimol/B2: 3.93738	Sterimol/B3: 5.01639
Sterimol/B4: 5.17434	Sterimol/L: 19.6676

Surface and Volume Properties
Accessible surface: 596.14	Positive charged surface: 418.179	Negative charged surface: 177.962	Volume: 304.875
Hydrophobic surface: 306.851	Hydrophilic surface: 289.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00484507
BACHEM-ZINC02575131