MMsINC Database Search


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MMsINC code: MMs00298455

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1NC(=O)NC(Nc2ccc(cc2)C(OCCCCC)=O)=C1

InChI:

InChI=1/C16H19N3O4/c1-2-3-4-9-23-15(21)11-5-7-12(8-6-11)17-13-10-14(20)19-16(22)18-13/h5-8,10H,2-4,9H2,1H3,(H3,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0708 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -4.29976	SlogP: 2.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0177977	Sterimol/B1: 2.79021	Sterimol/B2: 3.11792	Sterimol/B3: 3.7033
Sterimol/B4: 6.14824	Sterimol/L: 19.8616

Surface and Volume Properties
Accessible surface: 591.875	Positive charged surface: 375.416	Negative charged surface: 216.459	Volume: 296.875
Hydrophobic surface: 361.189	Hydrophilic surface: 230.686

Pharmacophoric Properties
Hydrogen bond donors: 3	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.