MMsINC Database Search


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MMsINC code: MMs00237653

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1cc(Nc2ncc(cc2)C(=O)NCc2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C22H23N3O4/c1-27-18-8-4-15(5-9-18)13-24-22(26)16-6-11-21(23-14-16)25-17-7-10-19(28-2)20(12-17)29-3/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.604 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.12349	SlogP: 4.0474	Reactive groups: 0

Topological Properties
Globularity: 0.050125	Sterimol/B1: 3.31487	Sterimol/B2: 3.3499	Sterimol/B3: 4.38899
Sterimol/B4: 9.68862	Sterimol/L: 19.1882

Surface and Volume Properties
Accessible surface: 711.83	Positive charged surface: 525.241	Negative charged surface: 186.589	Volume: 378.75
Hydrophobic surface: 606.544	Hydrophilic surface: 105.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.