MMsINC Database Search


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MMsINC code: MMs03584695

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccncc2)cc1)C

InChI:

InChI=1/C23H17N3O3/c1-29-23(28)16-6-8-17(9-7-16)25-22(27)19-14-21(15-10-12-24-13-11-15)26-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.459 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -5.46218	SlogP: 4.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0131129	Sterimol/B1: 2.58912	Sterimol/B2: 3.21426	Sterimol/B3: 5.80991
Sterimol/B4: 7.59453	Sterimol/L: 19.3313

Surface and Volume Properties
Accessible surface: 652.402	Positive charged surface: 408.221	Negative charged surface: 233.295	Volume: 360.125
Hydrophobic surface: 548.887	Hydrophilic surface: 103.515

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.