MMsINC Database Search


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MMsINC code: MMs02088474

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(CC)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.457 kcal/mol

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

Topological Properties
Globularity: 0.0290069	Sterimol/B1: 2.31426	Sterimol/B2: 2.88813	Sterimol/B3: 4.48136
Sterimol/B4: 7.85923	Sterimol/L: 23.7021

Surface and Volume Properties
Accessible surface: 710.727	Positive charged surface: 453.056	Negative charged surface: 252.467	Volume: 372.375
Hydrophobic surface: 569.226	Hydrophilic surface: 141.501

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.