MMsINC Database Search


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MMsINC code: MMs00193456

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccccc1NC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C24H25N3O2/c1-15-9-11-19(13-17(15)3)25-23(28)21-7-5-6-8-22(21)27-24(29)26-20-12-10-16(2)18(4)14-20/h5-14H,1-4H3,(H,25,28)(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.501 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -7.11772	SlogP: 5.81658	Reactive groups: 0

Topological Properties
Globularity: 0.0402501	Sterimol/B1: 2.20092	Sterimol/B2: 3.91036	Sterimol/B3: 4.05608
Sterimol/B4: 10.5007	Sterimol/L: 19.2738

Surface and Volume Properties
Accessible surface: 701.265	Positive charged surface: 422.406	Negative charged surface: 278.859	Volume: 386.625
Hydrophobic surface: 625.722	Hydrophilic surface: 75.543

Pharmacophoric Properties
Hydrogen bond donors: 3	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.