MMsINC Database Search


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MMsINC code: MMs01802205

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3cc(OCC)ccc3)c2cc1OC

InChI:

InChI=1/C22H23N3O4/c1-4-29-16-7-5-6-15(11-16)23-21-13-18-17-12-20(28-3)19(27-2)10-14(17)8-9-25(18)22(26)24-21/h5-7,10-13H,4,8-9H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.273 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.95461	SlogP: 3.94567	Reactive groups: 0

Topological Properties
Globularity: 0.0398016	Sterimol/B1: 2.52751	Sterimol/B2: 3.01447	Sterimol/B3: 4.96089
Sterimol/B4: 7.69018	Sterimol/L: 20.2476

Surface and Volume Properties
Accessible surface: 676.033	Positive charged surface: 494.735	Negative charged surface: 181.299	Volume: 372.75
Hydrophobic surface: 553.55	Hydrophilic surface: 122.483

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.