MMsINC Database Search


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MMsINC code: MMs00190410

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H18N4O2/c28-21(25-26-22-17-9-1-4-10-18(17)24-23(22)29)13-14-27-19-11-5-2-7-15(19)16-8-3-6-12-20(16)27/h1-12H,13-14H2,(H,25,28)(H,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.817 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -6.12683	SlogP: 3.9236	Reactive groups: 0

Topological Properties
Globularity: 0.108302	Sterimol/B1: 2.57441	Sterimol/B2: 4.51409	Sterimol/B3: 4.8167
Sterimol/B4: 9.02409	Sterimol/L: 17.0858

Surface and Volume Properties
Accessible surface: 649.775	Positive charged surface: 338.945	Negative charged surface: 299.532	Volume: 360.25
Hydrophobic surface: 502.465	Hydrophilic surface: 147.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.