MMsINC Database Search


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MMsINC code: MMs01440122

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O4/c24-23(29)25-19-13-11-18(12-14-19)22(28)30-15-20(27)26-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H,26,27)(H3,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2728 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.62428	SlogP: 3.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0578788	Sterimol/B1: 2.45218	Sterimol/B2: 3.37824	Sterimol/B3: 5.21551
Sterimol/B4: 8.30024	Sterimol/L: 21.2084

Surface and Volume Properties
Accessible surface: 703.777	Positive charged surface: 409.289	Negative charged surface: 294.488	Volume: 384
Hydrophobic surface: 504.202	Hydrophilic surface: 199.575

Pharmacophoric Properties
Hydrogen bond donors: 3	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.