MMsINC Database Search


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MMsINC code: MMs00890165

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C22H18N4O/c1-27-17-10-8-15(9-11-17)21-13-19(16-5-4-12-23-14-16)25-22-24-18-6-2-3-7-20(18)26(21)22/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8707 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.14504	SlogP: 4.5914	Reactive groups: 0

Topological Properties
Globularity: 0.1673	Sterimol/B1: 2.22093	Sterimol/B2: 2.35311	Sterimol/B3: 5.73241
Sterimol/B4: 10.9602	Sterimol/L: 14.8133

Surface and Volume Properties
Accessible surface: 604.007	Positive charged surface: 396.582	Negative charged surface: 207.425	Volume: 342.75
Hydrophobic surface: 520.486	Hydrophilic surface: 83.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.