MMsINC Database Search


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MMsINC code: MMs00644628

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C(Oc3ccccc3)C)cc1)cccc2

InChI:

InChI=1/C22H18N2O3/c1-15(26-18-7-3-2-4-8-18)21(25)23-17-13-11-16(12-14-17)22-24-19-9-5-6-10-20(19)27-22/h2-15H,1H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.991 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.07457	SlogP: 4.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0300026	Sterimol/B1: 2.2721	Sterimol/B2: 3.2354	Sterimol/B3: 5.19612
Sterimol/B4: 5.32013	Sterimol/L: 21.8109

Surface and Volume Properties
Accessible surface: 647.531	Positive charged surface: 363.923	Negative charged surface: 283.608	Volume: 344.125
Hydrophobic surface: 546.028	Hydrophilic surface: 101.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.