MMsINC Database Search


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MMsINC code: MMs01831682

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(CC(=O)N\N=C/1\c2c(N(Cc3ccccc3)C\1=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O3/c1-17-11-13-19(14-12-17)30-16-22(28)25-26-23-20-9-5-6-10-21(20)27(24(23)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,28)/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.1 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.40053	SlogP: 3.70752	Reactive groups: 0

Topological Properties
Globularity: 0.0283776	Sterimol/B1: 3.63882	Sterimol/B2: 3.88997	Sterimol/B3: 4.78853
Sterimol/B4: 7.63026	Sterimol/L: 19.8519

Surface and Volume Properties
Accessible surface: 708.629	Positive charged surface: 403.47	Negative charged surface: 305.159	Volume: 387
Hydrophobic surface: 590.955	Hydrophilic surface: 117.674

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.