MMsINC Database Search


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MMsINC code: MMs00975513

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)CC(OCC)=O

InChI:

InChI=1/C22H21N3O3/c1-3-27-16-10-11-19-17(12-16)22-18(13-23-19)21(15-8-6-5-7-9-15)24-25(22)14-20(26)28-4-2/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8844 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.6583	SlogP: 4.4797	Reactive groups: 1

Topological Properties
Globularity: 0.0534851	Sterimol/B1: 2.84072	Sterimol/B2: 3.87874	Sterimol/B3: 4.32318
Sterimol/B4: 8.78347	Sterimol/L: 18.472

Surface and Volume Properties
Accessible surface: 670.129	Positive charged surface: 432.401	Negative charged surface: 227.753	Volume: 363.375
Hydrophobic surface: 545.603	Hydrophilic surface: 124.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.