MMsINC Database Search


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MMsINC code: MMs00239693

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(c1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C25H21N3O2/c29-25(27-18-19-8-3-1-4-9-19)23-12-7-17-26-24(23)28-20-13-15-22(16-14-20)30-21-10-5-2-6-11-21/h1-17H,18H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.92 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -5.75506	SlogP: 5.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0420197	Sterimol/B1: 3.65422	Sterimol/B2: 4.00768	Sterimol/B3: 4.02554
Sterimol/B4: 6.05449	Sterimol/L: 22.7339

Surface and Volume Properties
Accessible surface: 705.683	Positive charged surface: 422.066	Negative charged surface: 283.618	Volume: 387.875
Hydrophobic surface: 649.674	Hydrophilic surface: 56.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.