MMsINC Database Search


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MMsINC code: MMs00536597

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

o1c2cc(ccc2nc1-c1cc(\N=C/c2ccc(cc2)C(OC)=O)ccc1O)C

InChI:

InChI=1/C23H18N2O4/c1-14-3-9-19-21(11-14)29-22(25-19)18-12-17(8-10-20(18)26)24-13-15-4-6-16(7-5-15)23(27)28-2/h3-13,26H,1-2H3/b24-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.791 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -7.11899	SlogP: 5.04602	Reactive groups: 0

Topological Properties
Globularity: 0.0937832	Sterimol/B1: 4.30535	Sterimol/B2: 4.78467	Sterimol/B3: 5.10811
Sterimol/B4: 7.04606	Sterimol/L: 17.5135

Surface and Volume Properties
Accessible surface: 661.06	Positive charged surface: 429.559	Negative charged surface: 231.5	Volume: 362.5
Hydrophobic surface: 510.647	Hydrophilic surface: 150.413

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.