MMsINC Database Search


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MMsINC code: MMs01792599

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(C)C

InChI:

InChI=1/C23H21N3O3/c1-13(2)11-24-23(27)18-10-16-15-5-3-4-6-17(15)25-22(16)21(26-18)14-7-8-19-20(9-14)29-12-28-19/h3-10,13,25H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2193 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.6434	SlogP: 4.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0314654	Sterimol/B1: 2.36641	Sterimol/B2: 4.07312	Sterimol/B3: 5.93369
Sterimol/B4: 8.65602	Sterimol/L: 17.5599

Surface and Volume Properties
Accessible surface: 658.448	Positive charged surface: 398.908	Negative charged surface: 243.882	Volume: 367
Hydrophobic surface: 491.728	Hydrophilic surface: 166.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.