MMsINC Database Search


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MMsINC code: MMs00567636

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C21H22N2O4/c1-15(2)27-18-10-8-16(9-11-18)19(14-20(24)26-13-12-22)23-21(25)17-6-4-3-5-7-17/h3-11,15,19H,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.225 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.67117	SlogP: 3.49728	Reactive groups: 1

Topological Properties
Globularity: 0.0719865	Sterimol/B1: 2.19291	Sterimol/B2: 2.50562	Sterimol/B3: 5.07893
Sterimol/B4: 11.9115	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 671.846	Positive charged surface: 399.285	Negative charged surface: 272.56	Volume: 358.375
Hydrophobic surface: 472.52	Hydrophilic surface: 199.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.