MMsINC Database Search


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MMsINC code: MMs02088434

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ccc(cc1)-c1nnc(OC)cc1

InChI:

InChI=1/C22H23N3O4/c1-4-28-19-12-8-16(14-20(19)29-5-2)22(26)23-17-9-6-15(7-10-17)18-11-13-21(27-3)25-24-18/h6-14H,4-5H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.432 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.60155	SlogP: 4.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0120096	Sterimol/B1: 2.51936	Sterimol/B2: 2.56201	Sterimol/B3: 3.31267
Sterimol/B4: 8.7998	Sterimol/L: 23.1902

Surface and Volume Properties
Accessible surface: 720.819	Positive charged surface: 469.979	Negative charged surface: 245.668	Volume: 380.75
Hydrophobic surface: 571.81	Hydrophilic surface: 149.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.