MMsINC Database Search


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MMsINC code: MMs02614087

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2)C(NCCOC)=C1

InChI:

InChI=1/C15H19N3O3/c1-17-14(19)10-13(16-8-9-21-2)18(15(17)20)11-12-6-4-3-5-7-12/h3-7,10,16H,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8267 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.23331	SlogP: 1.4244	Reactive groups: 0

Topological Properties
Globularity: 0.110914	Sterimol/B1: 2.11051	Sterimol/B2: 3.56063	Sterimol/B3: 3.56139
Sterimol/B4: 9.62899	Sterimol/L: 13.7352

Surface and Volume Properties
Accessible surface: 518.413	Positive charged surface: 378.977	Negative charged surface: 139.437	Volume: 281.25
Hydrophobic surface: 420.199	Hydrophilic surface: 98.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.