MMsINC Database Search


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MMsINC code: MMs01419770

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6193 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.74954	SlogP: 1.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0144223	Sterimol/B1: 2.47932	Sterimol/B2: 4.05628	Sterimol/B3: 4.10952
Sterimol/B4: 4.60767	Sterimol/L: 20.2343

Surface and Volume Properties
Accessible surface: 597.592	Positive charged surface: 429.321	Negative charged surface: 168.271	Volume: 300.5
Hydrophobic surface: 418.813	Hydrophilic surface: 178.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.