MMsINC Database Search


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MMsINC code: MMs00897376

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C1N(CCCC(=O)N2CCC(=CC2)c2ccccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C23H23N3O3/c27-21(25-15-12-18(13-16-25)17-7-2-1-3-8-17)11-6-14-26-22(28)19-9-4-5-10-20(19)24-23(26)29/h1-5,7-10,12H,6,11,13-16H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.365 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.29625	SlogP: 3.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0364144	Sterimol/B1: 3.07195	Sterimol/B2: 3.29431	Sterimol/B3: 4.35026
Sterimol/B4: 5.3591	Sterimol/L: 21.9307

Surface and Volume Properties
Accessible surface: 677.837	Positive charged surface: 432.752	Negative charged surface: 245.085	Volume: 374.875
Hydrophobic surface: 539.552	Hydrophilic surface: 138.285

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.