MMsINC Database Search


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MMsINC code: MMs00149783

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C23H21N3O3/c1-13(27)24-21-18-19(16-7-5-6-8-17(16)29-22(18)28)25-20(26-21)14-9-11-15(12-10-14)23(2,3)4/h5-12H,1-4H3,(H,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.314 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -8.78917	SlogP: 4.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0260159	Sterimol/B1: 2.13482	Sterimol/B2: 3.55595	Sterimol/B3: 3.6925
Sterimol/B4: 12.1115	Sterimol/L: 16.7171

Surface and Volume Properties
Accessible surface: 641.218	Positive charged surface: 370.066	Negative charged surface: 261.177	Volume: 369
Hydrophobic surface: 466.092	Hydrophilic surface: 175.126

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.