MMsINC Database Search


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MMsINC code: MMs00799939

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c1-15(17-7-3-2-4-8-17)25-21(27)18-9-10-19-20(12-18)23(29)26(22(19)28)14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7132 kcal/mol

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

Topological Properties
Globularity: 0.0512619	Sterimol/B1: 2.18975	Sterimol/B2: 2.68108	Sterimol/B3: 5.38198
Sterimol/B4: 6.26561	Sterimol/L: 19.6004

Surface and Volume Properties
Accessible surface: 664.358	Positive charged surface: 388.122	Negative charged surface: 276.235	Volume: 368.75
Hydrophobic surface: 516.779	Hydrophilic surface: 147.579

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.