MMsINC Database Search


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MMsINC code: MMs02938456

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C14H19N3O5/c1-3-22-13(20)10-4-6-11(7-5-10)15-14(21)17-16-12(19)8-9(2)18/h4-7,9,18H,3,8H2,1-2H3,(H,16,19)(H2,15,17,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9693 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -2.42821	SlogP: 0.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0154753	Sterimol/B1: 2.26394	Sterimol/B2: 2.57349	Sterimol/B3: 3.22969
Sterimol/B4: 6.15102	Sterimol/L: 20.6601

Surface and Volume Properties
Accessible surface: 588.275	Positive charged surface: 384.051	Negative charged surface: 204.224	Volume: 285.25
Hydrophobic surface: 345.372	Hydrophilic surface: 242.903

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