MMsINC Database Search


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MMsINC code: MMs02004534

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H23N3O4/c27-21(25-10-12-30-13-11-25)16-26-15-19(18-8-4-5-9-20(18)26)22(28)23(29)24-14-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.229 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.17223	SlogP: 2.532	Reactive groups: 0

Topological Properties
Globularity: 0.0517581	Sterimol/B1: 3.51553	Sterimol/B2: 3.93694	Sterimol/B3: 3.98395
Sterimol/B4: 8.48515	Sterimol/L: 19.3466

Surface and Volume Properties
Accessible surface: 701.299	Positive charged surface: 448.893	Negative charged surface: 246.746	Volume: 387.375
Hydrophobic surface: 576.643	Hydrophilic surface: 124.656

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.