MMsINC Database Search


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MMsINC code: MMs02088444

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(CC)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C22H23N3O3/c1-3-27-19-10-8-16(9-11-19)14-21(26)23-18-7-5-6-17(15-18)20-12-13-22(25-24-20)28-4-2/h5-13,15H,3-4,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.275 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.61264	SlogP: 4.12217	Reactive groups: 0

Topological Properties
Globularity: 0.0557569	Sterimol/B1: 2.38717	Sterimol/B2: 4.19747	Sterimol/B3: 5.21806
Sterimol/B4: 10.3778	Sterimol/L: 17.1316

Surface and Volume Properties
Accessible surface: 708.394	Positive charged surface: 452.769	Negative charged surface: 250.539	Volume: 371
Hydrophobic surface: 567.027	Hydrophilic surface: 141.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.