MMsINC Database Search


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MMsINC code: MMs03289968

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C)c1cc2nc([nH]c2cc1OC)\C=C\c1[nH]c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C20H20N4O4/c1-25-15-7-11-12(8-16(15)26-2)22-19(21-11)5-6-20-23-13-9-17(27-3)18(28-4)10-14(13)24-20/h5-10H,1-4H3,(H,21,22)(H,23,24)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.881 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -4.33672	SlogP: 3.644	Reactive groups: 0

Topological Properties
Globularity: 0.00399857	Sterimol/B1: 2.37636	Sterimol/B2: 2.38476	Sterimol/B3: 2.59453
Sterimol/B4: 7.58245	Sterimol/L: 20.611

Surface and Volume Properties
Accessible surface: 687.842	Positive charged surface: 530.902	Negative charged surface: 156.939	Volume: 356.875
Hydrophobic surface: 567.251	Hydrophilic surface: 120.591

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.