MMsINC Database Search


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MMsINC code: MMs00436749

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C24H22N2O3/c27-23(25-22-8-4-3-7-21(22)24(28)29)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.431 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.14749	SlogP: 4.72817	Reactive groups: 0

Topological Properties
Globularity: 0.048935	Sterimol/B1: 2.11126	Sterimol/B2: 2.98606	Sterimol/B3: 4.88886
Sterimol/B4: 7.69764	Sterimol/L: 18.5981

Surface and Volume Properties
Accessible surface: 668.958	Positive charged surface: 407.248	Negative charged surface: 261.71	Volume: 372.625
Hydrophobic surface: 545.411	Hydrophilic surface: 123.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.