MMsINC Database Search


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MMsINC code: MMs00997684

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(NC(=O)c1ccc(cc1)C)cc2

InChI:

InChI=1/C25H24N2O2/c1-16-5-7-17(8-6-16)23(28)26-20-13-14-22-21(15-20)27-24(29-22)18-9-11-19(12-10-18)25(2,3)4/h5-15H,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.539 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -9.16404	SlogP: 6.35302	Reactive groups: 0

Topological Properties
Globularity: 0.0145372	Sterimol/B1: 2.89474	Sterimol/B2: 3.34813	Sterimol/B3: 3.85786
Sterimol/B4: 7.14542	Sterimol/L: 22.6558

Surface and Volume Properties
Accessible surface: 697.574	Positive charged surface: 414.546	Negative charged surface: 283.028	Volume: 387.375
Hydrophobic surface: 573.189	Hydrophilic surface: 124.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.