MMsINC Database Search


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MMsINC code: MMs00681269

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-30-22-14-13-19(15-23(22)31-2)24-21(17-28(27-24)20-11-7-4-8-12-20)25(29)26-16-18-9-5-3-6-10-18/h3-15,17H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.401 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.94876	SlogP: 4.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0618178	Sterimol/B1: 2.11938	Sterimol/B2: 2.53402	Sterimol/B3: 4.81634
Sterimol/B4: 13.5389	Sterimol/L: 17.9529

Surface and Volume Properties
Accessible surface: 741.276	Positive charged surface: 471.289	Negative charged surface: 269.987	Volume: 404.5
Hydrophobic surface: 662.638	Hydrophilic surface: 78.638

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

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Ions/Tautomers related molecules: no related molecules available.