MMsINC Database Search


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MMsINC code: MMs01143738

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18(19-9-5-3-6-10-19)26-25(29)24-17-23(20-13-15-22(30-2)16-14-20)27-28(24)21-11-7-4-8-12-21/h3-18H,1-2H3,(H,26,29)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.597 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.37851	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0521666	Sterimol/B1: 2.09875	Sterimol/B2: 5.32779	Sterimol/B3: 6.58957
Sterimol/B4: 8.81051	Sterimol/L: 17.4307

Surface and Volume Properties
Accessible surface: 705.698	Positive charged surface: 414.72	Negative charged surface: 290.978	Volume: 395.875
Hydrophobic surface: 635.975	Hydrophilic surface: 69.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.