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MMsINC code: MMs01351707

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc[n+]([O-])c1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O4/c24-19(15-27-21(25)18-12-7-13-23(26)14-18)22-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,20H,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6035 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.55013	SlogP: 2.4781	Reactive groups: 0

Topological Properties
Globularity: 0.0896927	Sterimol/B1: 2.45269	Sterimol/B2: 3.39476	Sterimol/B3: 5.22195
Sterimol/B4: 8.48269	Sterimol/L: 17.8507

Surface and Volume Properties
Accessible surface: 650.544	Positive charged surface: 325.112	Negative charged surface: 325.432	Volume: 343.375
Hydrophobic surface: 529.445	Hydrophilic surface: 121.099

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.