MMsINC Database Search


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MMsINC code: MMs01870728

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C25H23N3O2/c1-17-10-12-19(13-11-17)24-21-8-3-4-9-22(21)25(30)28(27-24)15-14-23(29)26-20-7-5-6-18(2)16-20/h3-13,16H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.213 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.67955	SlogP: 4.54044	Reactive groups: 0

Topological Properties
Globularity: 0.0320498	Sterimol/B1: 2.39603	Sterimol/B2: 3.31215	Sterimol/B3: 3.57315
Sterimol/B4: 10.8628	Sterimol/L: 19.1397

Surface and Volume Properties
Accessible surface: 704.988	Positive charged surface: 420.352	Negative charged surface: 284.636	Volume: 391.875
Hydrophobic surface: 619.268	Hydrophilic surface: 85.72

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.