MMsINC Database Search


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MMsINC code: MMs02614091

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C15H17N3O2/c1-3-9-16-13-10-14(19)17(2)15(20)18(13)11-12-7-5-4-6-8-12/h3-8,10,16H,1,9,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8513 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.5869	SlogP: 1.964	Reactive groups: 0

Topological Properties
Globularity: 0.15573	Sterimol/B1: 1.98281	Sterimol/B2: 3.53102	Sterimol/B3: 3.83632
Sterimol/B4: 9.01692	Sterimol/L: 13.1064

Surface and Volume Properties
Accessible surface: 498.846	Positive charged surface: 314.958	Negative charged surface: 183.888	Volume: 266.375
Hydrophobic surface: 356.887	Hydrophilic surface: 141.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.