MMsINC Database Search


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MMsINC code: MMs01863001

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1N(NC(=C1)c1ccccc1O)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C25H24N2O4/c1-16-8-10-17(11-9-16)25(29)27-21(18-12-13-23(30-2)24(14-18)31-3)15-20(26-27)19-6-4-5-7-22(19)28/h4-15,21,26,28H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.091 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -5.59105	SlogP: 4.55612	Reactive groups: 0

Topological Properties
Globularity: 0.190392	Sterimol/B1: 2.55061	Sterimol/B2: 4.60854	Sterimol/B3: 4.86151
Sterimol/B4: 11.4973	Sterimol/L: 16.3232

Surface and Volume Properties
Accessible surface: 710.879	Positive charged surface: 468.333	Negative charged surface: 242.546	Volume: 403.875
Hydrophobic surface: 620.505	Hydrophilic surface: 90.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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.