MMsINC Database Search


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MMsINC code: MMs00797919

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O=C1N(C(C)=C(NC(=O)Nc2cc(ccc2)C(OCC)=O)N1C)c1ccccc1

InChI:

InChI=1/C21H22N4O4/c1-4-29-19(26)15-9-8-10-16(13-15)22-20(27)23-18-14(2)25(21(28)24(18)3)17-11-6-5-7-12-17/h5-13H,4H2,1-3H3,(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.013 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -4.61188	SlogP: 3.7458	Reactive groups: 0

Topological Properties
Globularity: 0.0575212	Sterimol/B1: 2.51337	Sterimol/B2: 3.7717	Sterimol/B3: 5.09019
Sterimol/B4: 8.04328	Sterimol/L: 20.2313

Surface and Volume Properties
Accessible surface: 684.314	Positive charged surface: 437.477	Negative charged surface: 246.837	Volume: 372.25
Hydrophobic surface: 533.016	Hydrophilic surface: 151.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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.