MMsINC Database Search


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MMsINC code: MMs00638795

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2OCC)ccc1

InChI:

InChI=1/C23H23N3O4/c1-3-29-18-12-7-5-10-16(18)22(27)25-20-14-9-15-21(24-20)26-23(28)17-11-6-8-13-19(17)30-4-2/h5-15H,3-4H2,1-2H3,(H2,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.376 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -5.44442	SlogP: 4.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0154683	Sterimol/B1: 2.45193	Sterimol/B2: 2.91301	Sterimol/B3: 3.13246
Sterimol/B4: 10.1698	Sterimol/L: 19.9912

Surface and Volume Properties
Accessible surface: 722.478	Positive charged surface: 466.407	Negative charged surface: 256.071	Volume: 390.125
Hydrophobic surface: 586.683	Hydrophilic surface: 135.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.