MMsINC Database Search


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MMsINC code: MMs03107893

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1ccccc1-c1cc2c(ncnc2NCc2cccnc2)cc1

InChI:

InChI=1/C21H18N4O/c1-26-20-7-3-2-6-17(20)16-8-9-19-18(11-16)21(25-14-24-19)23-13-15-5-4-10-22-12-15/h2-12,14H,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2821 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.22866	SlogP: 4.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0891538	Sterimol/B1: 2.28039	Sterimol/B2: 5.31172	Sterimol/B3: 5.3805
Sterimol/B4: 6.86146	Sterimol/L: 15.2146

Surface and Volume Properties
Accessible surface: 615.765	Positive charged surface: 428.936	Negative charged surface: 177.218	Volume: 337
Hydrophobic surface: 516.031	Hydrophilic surface: 99.734

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.