MMsINC Database Search


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MMsINC code: MMs01278188

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C23H23N3O3/c1-16-14-17(2)26(24-16)20-11-9-19(10-12-20)23(28)29-15-22(27)25-13-5-7-18-6-3-4-8-21(18)25/h3-4,6,8-12,14H,5,7,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.562 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.82338	SlogP: 3.62531	Reactive groups: 0

Topological Properties
Globularity: 0.0144955	Sterimol/B1: 2.48119	Sterimol/B2: 2.9995	Sterimol/B3: 4.03549
Sterimol/B4: 7.0709	Sterimol/L: 20.9384

Surface and Volume Properties
Accessible surface: 694.314	Positive charged surface: 424.801	Negative charged surface: 269.513	Volume: 378.25
Hydrophobic surface: 615.362	Hydrophilic surface: 78.952

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

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Ions/Tautomers related molecules: no related molecules available.