MMsINC Database Search


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MMsINC code: MMs00484507

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(CCCCN)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)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4028 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.2144	SlogP: -0.03963	Reactive groups: 0

Topological Properties
Globularity: 0.0812197	Sterimol/B1: 3.69185	Sterimol/B2: 3.77716	Sterimol/B3: 5.39895
Sterimol/B4: 5.67372	Sterimol/L: 16.8516

Surface and Volume Properties
Accessible surface: 587.909	Positive charged surface: 410.536	Negative charged surface: 177.373	Volume: 300.375
Hydrophobic surface: 309.467	Hydrophilic surface: 278.442

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00484508
BACHEM-ZINC02575131