MMsINC Database Search


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MMsINC code: MMs02004547

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C23H23N3O4/c1-16-6-2-4-8-19(16)24-23(29)22(28)18-14-26(20-9-5-3-7-17(18)20)15-21(27)25-10-12-30-13-11-25/h2-9,14H,10-13,15H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.752 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.38866	SlogP: 2.89632	Reactive groups: 0

Topological Properties
Globularity: 0.0429295	Sterimol/B1: 3.19567	Sterimol/B2: 4.10823	Sterimol/B3: 6.099
Sterimol/B4: 7.18805	Sterimol/L: 16.9749

Surface and Volume Properties
Accessible surface: 683.352	Positive charged surface: 442.05	Negative charged surface: 236.807	Volume: 385.5
Hydrophobic surface: 579.722	Hydrophilic surface: 103.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.