MMsINC Database Search


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MMsINC code: MMs01132694

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H22N4O3/c1-30-20-10-8-19(9-11-20)28-23(24(29)26-16-17-5-4-12-25-15-17)14-22(27-28)18-6-3-7-21(13-18)31-2/h3-15H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.27 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -4.84354	SlogP: 4.1479	Reactive groups: 0

Topological Properties
Globularity: 0.0439786	Sterimol/B1: 2.51416	Sterimol/B2: 3.49439	Sterimol/B3: 3.71129
Sterimol/B4: 14.2331	Sterimol/L: 18.0127

Surface and Volume Properties
Accessible surface: 735.213	Positive charged surface: 504.334	Negative charged surface: 230.88	Volume: 399
Hydrophobic surface: 646.243	Hydrophilic surface: 88.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.