MMsINC Database Search


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MMsINC code: MMs01021281

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O1CCN(c2cc(ccc12)C)C(=O)CCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H27N3O3/c1-18-7-8-21-20(17-18)26(15-16-29-21)23(28)10-9-22(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-8,17H,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.96 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -3.85513	SlogP: 2.84942	Reactive groups: 0

Topological Properties
Globularity: 0.0403387	Sterimol/B1: 2.05526	Sterimol/B2: 3.64387	Sterimol/B3: 4.0531
Sterimol/B4: 8.71451	Sterimol/L: 20.1867

Surface and Volume Properties
Accessible surface: 688.247	Positive charged surface: 479.708	Negative charged surface: 208.539	Volume: 387.375
Hydrophobic surface: 613.875	Hydrophilic surface: 74.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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.