MMsINC Database Search


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MMsINC code: MMs03017096

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O2/c1-28-20-13-7-17(8-14-20)22(27)24-18-9-11-19(12-10-18)26-21(15-23-25-26)16-5-3-2-4-6-16/h2-15H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.857 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.4746	SlogP: 4.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0434139	Sterimol/B1: 2.59725	Sterimol/B2: 4.4799	Sterimol/B3: 4.53249
Sterimol/B4: 6.14298	Sterimol/L: 19.3022

Surface and Volume Properties
Accessible surface: 633.586	Positive charged surface: 360.906	Negative charged surface: 272.68	Volume: 350.125
Hydrophobic surface: 533.653	Hydrophilic surface: 99.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.