MMsINC Database Search


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MMsINC code: MMs01561170

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O=C1\C(=C(\Nc2ccc(N)cc2)/CCCC)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C21H28N2O4/c1-5-6-7-15(23-14-10-8-13(22)9-11-14)17-16(24)12-21(2,3)18(19(17)25)20(26)27-4/h8-11,18,23H,5-7,12,22H2,1-4H3/b17-15-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.264 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -4.81307	SlogP: 3.4823	Reactive groups: 1

Topological Properties
Globularity: 0.154265	Sterimol/B1: 2.22225	Sterimol/B2: 3.37711	Sterimol/B3: 4.66806
Sterimol/B4: 12.0917	Sterimol/L: 14.6999

Surface and Volume Properties
Accessible surface: 643.255	Positive charged surface: 463.646	Negative charged surface: 179.609	Volume: 365.75
Hydrophobic surface: 464.983	Hydrophilic surface: 178.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.