MMsINC Database Search


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MMsINC code: MMs01170600

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N2CCCC2)-c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C21H20N4O4/c1-29-18-10-8-16(9-11-18)24-20(21(26)23-12-2-3-13-23)14-19(22-24)15-4-6-17(7-5-15)25(27)28/h4-11,14H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.859 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -5.52002	SlogP: 3.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0362086	Sterimol/B1: 2.54803	Sterimol/B2: 2.89002	Sterimol/B3: 3.86185
Sterimol/B4: 10.055	Sterimol/L: 18.8072

Surface and Volume Properties
Accessible surface: 653.694	Positive charged surface: 395.43	Negative charged surface: 258.264	Volume: 359.875
Hydrophobic surface: 521.711	Hydrophilic surface: 131.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.