MMsINC Database Search


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MMsINC code: MMs02234602

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)N)CO)C

InChI:

InChI=1/C14H19N3O5/c1-9(13(20)17-11(7-18)12(15)19)16-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H2,15,19)(H,16,21)(H,17,20)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0523 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -2.18363	SlogP: -0.4699	Reactive groups: 0

Topological Properties
Globularity: 0.05544	Sterimol/B1: 2.14212	Sterimol/B2: 3.49372	Sterimol/B3: 3.72214
Sterimol/B4: 6.42737	Sterimol/L: 18.4053

Surface and Volume Properties
Accessible surface: 578.873	Positive charged surface: 372.198	Negative charged surface: 206.676	Volume: 285.25
Hydrophobic surface: 322.158	Hydrophilic surface: 256.715

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.