MMsINC Database Search


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MMsINC code: MMs01337490

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-19(15-26-21(25)18-12-7-13-22-14-18)23-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,20H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5382 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.21684	SlogP: 3.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0866599	Sterimol/B1: 2.12965	Sterimol/B2: 3.80841	Sterimol/B3: 4.4741
Sterimol/B4: 8.92599	Sterimol/L: 17.7865

Surface and Volume Properties
Accessible surface: 634.299	Positive charged surface: 375.407	Negative charged surface: 258.892	Volume: 336.625
Hydrophobic surface: 543.861	Hydrophilic surface: 90.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.