MMsINC Database Search


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MMsINC code: MMs00188894

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O=C(C)c1c(C(=O)C)c(n(c1C)-c1cc(NC(=O)c2ccc(cc2)C)c(cc1)C)C

InChI:

InChI=1/C25H26N2O3/c1-14-7-10-20(11-8-14)25(30)26-22-13-21(12-9-15(22)2)27-16(3)23(18(5)28)24(17(27)4)19(6)29/h7-13H,1-6H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.878 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.40167	SlogP: 5.36848	Reactive groups: 0

Topological Properties
Globularity: 0.0851528	Sterimol/B1: 3.67182	Sterimol/B2: 3.95236	Sterimol/B3: 4.95392
Sterimol/B4: 8.63233	Sterimol/L: 19.0698

Surface and Volume Properties
Accessible surface: 717.014	Positive charged surface: 406.1	Negative charged surface: 310.914	Volume: 405.5
Hydrophobic surface: 621.812	Hydrophilic surface: 95.202

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.