MMsINC Database Search


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MMsINC code: MMs00976862

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C25H23N3O2/c29-23(26-16-15-19-9-3-1-4-10-19)18-28-22-14-8-7-13-21(22)25(27-17-24(28)30)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.537 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.79934	SlogP: 3.22947	Reactive groups: 0

Topological Properties
Globularity: 0.0447714	Sterimol/B1: 3.31874	Sterimol/B2: 4.28958	Sterimol/B3: 4.94609
Sterimol/B4: 5.06941	Sterimol/L: 21.2353

Surface and Volume Properties
Accessible surface: 690.799	Positive charged surface: 416.851	Negative charged surface: 273.949	Volume: 393
Hydrophobic surface: 610.276	Hydrophilic surface: 80.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.