MMsINC Database Search


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MMsINC code: MMs00222685

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccccc1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C24H23N3O3/c1-17-7-3-4-8-20(17)23(28)26-24-25-21-9-5-6-10-22(21)27(24)15-16-30-19-13-11-18(29-2)12-14-19/h3-14H,15-16H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.76 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -6.63934	SlogP: 4.95102	Reactive groups: 0

Topological Properties
Globularity: 0.121194	Sterimol/B1: 2.62923	Sterimol/B2: 5.49111	Sterimol/B3: 5.93655
Sterimol/B4: 9.66123	Sterimol/L: 16.8605

Surface and Volume Properties
Accessible surface: 708.874	Positive charged surface: 443.392	Negative charged surface: 265.482	Volume: 392.75
Hydrophobic surface: 642.966	Hydrophilic surface: 65.908

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.