MMsINC Database Search


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MMsINC code: MMs00995048

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(NC(=O)c1ccc(cc1)C(C)C)cc2

InChI:

InChI=1/C24H22N2O3/c1-15(2)16-4-6-17(7-5-16)23(27)25-19-10-13-22-21(14-19)26-24(29-22)18-8-11-20(28-3)12-9-18/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)=108.482 kcal/mol

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

Topological Properties
Globularity: 0.0139736	Sterimol/B1: 2.00848	Sterimol/B2: 2.99703	Sterimol/B3: 4.62986
Sterimol/B4: 7.04028	Sterimol/L: 23.3329

Surface and Volume Properties
Accessible surface: 698.754	Positive charged surface: 439.771	Negative charged surface: 258.983	Volume: 377.75
Hydrophobic surface: 570.927	Hydrophilic surface: 127.827

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.