MMsINC Database Search


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MMsINC code: MMs01644979

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

Oc1ccccc1-c1n[nH]c(c1-c1nc2c(n1C)cccc2)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c1-27-18-13-7-6-12-17(18)24-23(27)20-21(15-9-3-2-4-10-15)25-26-22(20)16-11-5-8-14-19(16)28/h2-14,28H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.913 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.2487	SlogP: 5.3622	Reactive groups: 0

Topological Properties
Globularity: 0.121936	Sterimol/B1: 2.32327	Sterimol/B2: 5.73411	Sterimol/B3: 5.89375
Sterimol/B4: 6.84046	Sterimol/L: 15.2864

Surface and Volume Properties
Accessible surface: 605.321	Positive charged surface: 362.856	Negative charged surface: 242.465	Volume: 353
Hydrophobic surface: 499.646	Hydrophilic surface: 105.675

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.