MMsINC Database Search


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MMsINC code: MMs00673693

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OC)cc3)ccc1)cc(cc2)C(C)C

InChI:

InChI=1/C24H22N2O3/c1-15(2)17-9-12-22-21(14-17)26-24(29-22)18-5-4-6-19(13-18)25-23(27)16-7-10-20(28-3)11-8-16/h4-15H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.406 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.22528	SlogP: 5.8791	Reactive groups: 0

Topological Properties
Globularity: 0.0199506	Sterimol/B1: 2.40482	Sterimol/B2: 3.40639	Sterimol/B3: 4.83564
Sterimol/B4: 8.14716	Sterimol/L: 21.9902

Surface and Volume Properties
Accessible surface: 695.872	Positive charged surface: 441.906	Negative charged surface: 253.966	Volume: 377.875
Hydrophobic surface: 570.579	Hydrophilic surface: 125.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.