MMsINC Database Search


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MMsINC code: MMs00327859

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O1N=C(N(CC(=O)NCCCC)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H19N3O4/c1-3-4-9-16-13(19)10-18-14(17-22-15(18)20)11-5-7-12(21-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7467 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -3.83204	SlogP: 1.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0541203	Sterimol/B1: 2.88406	Sterimol/B2: 3.22542	Sterimol/B3: 5.49069
Sterimol/B4: 7.99133	Sterimol/L: 15.1969

Surface and Volume Properties
Accessible surface: 561.155	Positive charged surface: 377.495	Negative charged surface: 183.66	Volume: 287.375
Hydrophobic surface: 401.108	Hydrophilic surface: 160.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.