MMsINC Database Search


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MMsINC code: MMs03105976

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

O(C)c1cc(ccc1)CN1c2nc(OC)ncc2N=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C22H20N4O4/c1-28-16-9-7-15(8-10-16)19-21(27)26(13-14-5-4-6-17(11-14)29-2)20-18(24-19)12-23-22(25-20)30-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.014 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -5.58826	SlogP: 3.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0841159	Sterimol/B1: 3.94642	Sterimol/B2: 4.16908	Sterimol/B3: 7.04282
Sterimol/B4: 7.78816	Sterimol/L: 17.6535

Surface and Volume Properties
Accessible surface: 678.428	Positive charged surface: 512.586	Negative charged surface: 165.842	Volume: 375.125
Hydrophobic surface: 583.41	Hydrophilic surface: 95.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.