MMsINC Database Search


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MMsINC code: MMs00936905

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(OCC)ccc3)cc1)cc(cc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.713 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.55249	SlogP: 6.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0119583	Sterimol/B1: 2.27277	Sterimol/B2: 2.85827	Sterimol/B3: 4.10298
Sterimol/B4: 7.19351	Sterimol/L: 24.4949

Surface and Volume Properties
Accessible surface: 727.658	Positive charged surface: 453.888	Negative charged surface: 273.77	Volume: 396.875
Hydrophobic surface: 579.158	Hydrophilic surface: 148.5

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.