MMsINC Database Search


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MMsINC code: MMs00805086

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H19N3O3/c1-15(17-7-3-2-4-8-17)26-22(28)19-10-9-18(12-20(19)23(26)29)21(27)25-14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0065 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.68573	SlogP: 3.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0573403	Sterimol/B1: 2.21143	Sterimol/B2: 2.41325	Sterimol/B3: 5.64825
Sterimol/B4: 6.55663	Sterimol/L: 20.0618

Surface and Volume Properties
Accessible surface: 658.467	Positive charged surface: 387.175	Negative charged surface: 271.292	Volume: 365.75
Hydrophobic surface: 517.215	Hydrophilic surface: 141.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.