MMsINC Database Search


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MMsINC code: MMs00473117

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)Nc1cc(NC(=O)C)ccc1)C(C)C)C

InChI:

InChI=1/C15H21N3O4/c1-9(2)13(14(20)22-4)18-15(21)17-12-7-5-6-11(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)=62.3677 kcal/mol

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

Topological Properties
Globularity: 0.0445357	Sterimol/B1: 2.04959	Sterimol/B2: 3.70128	Sterimol/B3: 4.7121
Sterimol/B4: 6.32669	Sterimol/L: 17.2619

Surface and Volume Properties
Accessible surface: 578.348	Positive charged surface: 391.706	Negative charged surface: 186.642	Volume: 295.25
Hydrophobic surface: 403.852	Hydrophilic surface: 174.496

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.