MMsINC Database Search


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MMsINC code: MMs03769844

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(Nc1ccc(N=NC(=O)c2ccncc2)cc1)C(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H20N4O3/c1-14-12-15(2)20(16(3)13-14)22(28)29-26-19-6-4-18(5-7-19)24-25-21(27)17-8-10-23-11-9-17/h4-13,26H,1-3H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.722 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.67553	SlogP: 5.11486	Reactive groups: 0

Topological Properties
Globularity: 0.059803	Sterimol/B1: 2.57751	Sterimol/B2: 4.75724	Sterimol/B3: 4.75819
Sterimol/B4: 8.81177	Sterimol/L: 20.1629

Surface and Volume Properties
Accessible surface: 694.019	Positive charged surface: 403.514	Negative charged surface: 290.506	Volume: 372.625
Hydrophobic surface: 595.65	Hydrophilic surface: 98.369

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.