MMsINC Database Search


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MMsINC code: MMs01021280

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O1CCN(c2cc(ccc12)C)C(=O)CCC(=O)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C24H29N3O4/c1-18-6-7-22-21(16-18)27(14-15-31-22)24(29)9-8-23(28)26-12-10-25(11-13-26)19-4-3-5-20(17-19)30-2/h3-7,16-17H,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.888 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -3.90551	SlogP: 2.85802	Reactive groups: 0

Topological Properties
Globularity: 0.0376397	Sterimol/B1: 2.1789	Sterimol/B2: 3.32	Sterimol/B3: 4.64609
Sterimol/B4: 8.58707	Sterimol/L: 21.2386

Surface and Volume Properties
Accessible surface: 732.183	Positive charged surface: 540.255	Negative charged surface: 191.928	Volume: 410.75
Hydrophobic surface: 647.334	Hydrophilic surface: 84.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.