MMsINC Database Search


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MMsINC code: MMs00746171

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OCCC)cc3)cc1)cc(cc2)CC

InChI:

InChI=1/C25H24N2O3/c1-3-15-29-21-12-8-18(9-13-21)24(28)26-20-10-6-19(7-11-20)25-27-22-16-17(4-2)5-14-23(22)30-25/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.79 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.23904	SlogP: 6.09827	Reactive groups: 0

Topological Properties
Globularity: 0.00835727	Sterimol/B1: 2.52675	Sterimol/B2: 3.31164	Sterimol/B3: 3.37876
Sterimol/B4: 5.65881	Sterimol/L: 26.093

Surface and Volume Properties
Accessible surface: 745.222	Positive charged surface: 462.319	Negative charged surface: 282.903	Volume: 397.375
Hydrophobic surface: 616.821	Hydrophilic surface: 128.401

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.