MMsINC Database Search


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MMsINC code: MMs00507776

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(C(=O)C(Nc2ccc(OC)cc2)=C1)c1ccc(OC)cc1

InChI:

InChI=1/C25H24N2O4/c1-29-20-11-7-18(8-12-20)26-23-16-24(17-5-4-6-22(15-17)31-3)27(25(23)28)19-9-13-21(30-2)14-10-19/h4-16,24,26H,1-3H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.345 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -5.71103	SlogP: 4.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0516596	Sterimol/B1: 3.25201	Sterimol/B2: 4.59566	Sterimol/B3: 6.36029
Sterimol/B4: 6.98278	Sterimol/L: 19.1131

Surface and Volume Properties
Accessible surface: 709.739	Positive charged surface: 497.042	Negative charged surface: 212.698	Volume: 402.75
Hydrophobic surface: 629.807	Hydrophilic surface: 79.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.