MMsINC Database Search


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MMsINC code: MMs02086908

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(C)c1ccc(NC(=O)CC(NCCCNC)C(O)=O)cc1

InChI:

InChI=1/C15H23N3O4/c1-16-8-3-9-17-13(15(20)21)10-14(19)18-11-4-6-12(22-2)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4154 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.25076	SlogP: 0.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0646851	Sterimol/B1: 2.21189	Sterimol/B2: 3.48494	Sterimol/B3: 3.62287
Sterimol/B4: 10.0483	Sterimol/L: 16.3036

Surface and Volume Properties
Accessible surface: 602.079	Positive charged surface: 459.731	Negative charged surface: 142.349	Volume: 302.875
Hydrophobic surface: 438.373	Hydrophilic surface: 163.706

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02086909
IFLAB-ZINC05257823