MMsINC Database Search


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MMsINC code: MMs03844531

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H17N3O3/c1-11(2)10-21-17(23)14-6-5-12(8-15(14)18(21)24)16(22)20-13-4-3-7-19-9-13/h3-9,11H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3432 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.37733	SlogP: 2.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0200055	Sterimol/B1: 2.39314	Sterimol/B2: 2.50623	Sterimol/B3: 3.8791
Sterimol/B4: 6.32078	Sterimol/L: 19.0044

Surface and Volume Properties
Accessible surface: 561.502	Positive charged surface: 359.271	Negative charged surface: 202.23	Volume: 304.375
Hydrophobic surface: 402.992	Hydrophilic surface: 158.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.