MMsINC Database Search


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MMsINC code: MMs02020159

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C22H17N3O3/c1-28-22(27)15-12-10-14(11-13-15)21(26)25-17-7-3-2-6-16(17)20-23-18-8-4-5-9-19(18)24-20/h2-13H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.356 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.84196	SlogP: 4.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0138241	Sterimol/B1: 2.08186	Sterimol/B2: 3.28566	Sterimol/B3: 5.71209
Sterimol/B4: 8.06343	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 627.932	Positive charged surface: 371.701	Negative charged surface: 256.232	Volume: 347.5
Hydrophobic surface: 530.184	Hydrophilic surface: 97.748

Pharmacophoric Properties
Hydrogen bond donors: 3	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.