MMsINC Database Search


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MMsINC code: MMs01764846

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ncccc2)CC2=Cc3cc(ccc3NC2=O)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-21-10-8-20(9-11-21)28(25(30)23-6-4-5-13-26-23)16-19-15-18-14-17(2)7-12-22(18)27-24(19)29/h4-15H,3,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.483 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.62941	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.115886	Sterimol/B1: 2.29874	Sterimol/B2: 2.49514	Sterimol/B3: 5.73797
Sterimol/B4: 10.0496	Sterimol/L: 18.2373

Surface and Volume Properties
Accessible surface: 691.888	Positive charged surface: 450.79	Negative charged surface: 241.098	Volume: 399.875
Hydrophobic surface: 578.147	Hydrophilic surface: 113.741

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.