MMsINC Database Search


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MMsINC code: MMs00431285

Type: Neutral
Formula: C₂₃H₁₈N₄O₃

SMILES:

o1cnc(C(=O)Nc2ccccc2NC(=O)c2ncccc2)c1-c1cc(ccc1)C

InChI:

InChI=1/C23H18N4O3/c1-15-7-6-8-16(13-15)21-20(25-14-30-21)23(29)27-18-10-3-2-9-17(18)26-22(28)19-11-4-5-12-24-19/h2-14H,1H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.838 kcal/mol

Physical Properties
Molecular Weight: 398.422 g/mol	logS: -6.05619	SlogP: 4.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0302714	Sterimol/B1: 2.51936	Sterimol/B2: 4.64451	Sterimol/B3: 5.05735
Sterimol/B4: 7.74164	Sterimol/L: 18.541

Surface and Volume Properties
Accessible surface: 677.38	Positive charged surface: 419.446	Negative charged surface: 257.933	Volume: 374.625
Hydrophobic surface: 541.78	Hydrophilic surface: 135.6

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.