MMsINC Database Search


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MMsINC code: MMs01019244

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(N2Cc3c(c(ccc3)C(=O)N3CCCCC3)C2=O)cc1

InChI:

InChI=1/C21H22N2O3/c1-26-17-10-8-16(9-11-17)23-14-15-6-5-7-18(19(15)21(23)25)20(24)22-12-3-2-4-13-22/h5-11H,2-4,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5199 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.21595	SlogP: 3.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0535838	Sterimol/B1: 3.60503	Sterimol/B2: 3.65591	Sterimol/B3: 4.41783
Sterimol/B4: 7.36588	Sterimol/L: 17.5386

Surface and Volume Properties
Accessible surface: 602.758	Positive charged surface: 422.387	Negative charged surface: 180.371	Volume: 339
Hydrophobic surface: 542.356	Hydrophilic surface: 60.402

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.