MMsINC Database Search


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MMsINC code: MMs01766590

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ccncc2)CC2=Cc3cc(ccc3NC2=O)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-22-7-5-21(6-8-22)28(25(30)18-10-12-26-13-11-18)16-20-15-19-14-17(2)4-9-23(19)27-24(20)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)=154.049 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.47649	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.0888518	Sterimol/B1: 2.39188	Sterimol/B2: 2.90264	Sterimol/B3: 5.21099
Sterimol/B4: 10.6009	Sterimol/L: 18.0282

Surface and Volume Properties
Accessible surface: 677.266	Positive charged surface: 459.399	Negative charged surface: 217.867	Volume: 397.125
Hydrophobic surface: 554.65	Hydrophilic surface: 122.616

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.