MMsINC Database Search


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MMsINC code: MMs01021628

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

Oc1cc(ccc1)-c1n2-c3c(cccc3)C(=O)N(c2nn1)Cc1ccc(cc1)C

InChI:

InChI=1/C23H18N4O2/c1-15-9-11-16(12-10-15)14-26-22(29)19-7-2-3-8-20(19)27-21(24-25-23(26)27)17-5-4-6-18(28)13-17/h2-13,28H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.047 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -7.08702	SlogP: 4.37512	Reactive groups: 0

Topological Properties
Globularity: 0.100287	Sterimol/B1: 2.34269	Sterimol/B2: 3.87548	Sterimol/B3: 6.0009
Sterimol/B4: 8.03475	Sterimol/L: 16.7476

Surface and Volume Properties
Accessible surface: 625.392	Positive charged surface: 348.902	Negative charged surface: 276.491	Volume: 359.5
Hydrophobic surface: 498.85	Hydrophilic surface: 126.542

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.