MMsINC Database Search


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MMsINC code: MMs02634470

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(N(CCC)CCC)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C19H23N3O2/c1-3-12-22(13-4-2)19(24)16-9-5-6-10-17(16)21-18(23)15-8-7-11-20-14-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4742 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.19483	SlogP: 3.5961	Reactive groups: 0

Topological Properties
Globularity: 0.161772	Sterimol/B1: 2.11414	Sterimol/B2: 2.63964	Sterimol/B3: 6.09645
Sterimol/B4: 10.1416	Sterimol/L: 14.5983

Surface and Volume Properties
Accessible surface: 594.008	Positive charged surface: 398.061	Negative charged surface: 195.946	Volume: 327.625
Hydrophobic surface: 483.205	Hydrophilic surface: 110.803

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.