MMsINC Database Search


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MMsINC code: MMs00536599

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(cc2)C(OC)=O)cc1)C

InChI:

InChI=1/C23H18N2O3/c1-15-3-12-20-21(13-15)28-22(25-20)17-8-10-19(11-9-17)24-14-16-4-6-18(7-5-16)23(26)27-2/h3-14H,1-2H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9565 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -7.48094	SlogP: 5.34042	Reactive groups: 0

Topological Properties
Globularity: 0.00813134	Sterimol/B1: 2.50802	Sterimol/B2: 2.73426	Sterimol/B3: 3.16867
Sterimol/B4: 5.26228	Sterimol/L: 24.0436

Surface and Volume Properties
Accessible surface: 684.86	Positive charged surface: 419.947	Negative charged surface: 264.914	Volume: 359.5
Hydrophobic surface: 590.152	Hydrophilic surface: 94.708

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

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Ions/Tautomers related molecules: no related molecules available.