MMsINC Database Search


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MMsINC code: MMs01324767

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)Cn1nnc2c1cccc2

InChI:

InChI=1/C22H17N3O3/c26-20(15-25-19-14-8-7-13-18(19)23-24-25)28-22(17-11-5-2-6-12-17)21(27)16-9-3-1-4-10-16/h1-14,22H,15H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.578 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.32599	SlogP: 3.9606	Reactive groups: 1

Topological Properties
Globularity: 0.109306	Sterimol/B1: 2.55792	Sterimol/B2: 4.09473	Sterimol/B3: 4.34671
Sterimol/B4: 8.78725	Sterimol/L: 17.3163

Surface and Volume Properties
Accessible surface: 637.557	Positive charged surface: 320.977	Negative charged surface: 316.58	Volume: 350.375
Hydrophobic surface: 522.495	Hydrophilic surface: 115.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.