MMsINC Database Search


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MMsINC code: MMs01379271

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C(Nc1cc(ccc1)\C=N\NC(=O)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O2/c1-15-7-9-17(10-8-15)20(26)24-19-6-2-4-16(12-19)13-23-25-21(27)18-5-3-11-22-14-18/h2-14H,1H3,(H,24,26)(H,25,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.141 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.72392	SlogP: 3.40622	Reactive groups: 0

Topological Properties
Globularity: 0.00732379	Sterimol/B1: 2.42219	Sterimol/B2: 2.81486	Sterimol/B3: 3.16245
Sterimol/B4: 8.04068	Sterimol/L: 22.191

Surface and Volume Properties
Accessible surface: 659.599	Positive charged surface: 396.546	Negative charged surface: 263.053	Volume: 346.625
Hydrophobic surface: 530.247	Hydrophilic surface: 129.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.