MMsINC Database Search


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MMsINC code: MMs02641822

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NN=C1CCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H19N3O2/c1-11(19)16-13-9-7-12(8-10-13)15(20)18-17-14-5-3-2-4-6-14/h7-10H,2-6H2,1H3,(H,16,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7849 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.10994	SlogP: 2.6949	Reactive groups: 0

Topological Properties
Globularity: 0.0207359	Sterimol/B1: 2.69099	Sterimol/B2: 3.00531	Sterimol/B3: 3.22752
Sterimol/B4: 6.39285	Sterimol/L: 17.4785

Surface and Volume Properties
Accessible surface: 535.265	Positive charged surface: 345.175	Negative charged surface: 190.09	Volume: 269.875
Hydrophobic surface: 419.691	Hydrophilic surface: 115.574

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.