MMsINC Database Search


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MMsINC code: MMs00473078

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(NC(=O)C)cc1)C(C)C)C

InChI:

InChI=1/C15H21N3O4/c1-9(2)13(14(20)22-4)18-15(21)17-12-7-5-11(6-8-12)16-10(3)19/h5-9,13H,1-4H3,(H,16,19)(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3005 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.77656	SlogP: 1.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0633208	Sterimol/B1: 3.03171	Sterimol/B2: 3.06697	Sterimol/B3: 4.89824
Sterimol/B4: 5.43585	Sterimol/L: 18.5684

Surface and Volume Properties
Accessible surface: 571.512	Positive charged surface: 390.367	Negative charged surface: 181.145	Volume: 294.125
Hydrophobic surface: 401.034	Hydrophilic surface: 170.478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.