MMsINC Database Search


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MMsINC code: MMs00231217

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H21N3O5/c26-19(9-10-25-21(28)15-5-1-2-6-16(15)22(25)29)23-18-8-4-3-7-17(18)20(27)24-11-13-30-14-12-24/h1-8H,9-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.03 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -4.1447	SlogP: 1.7838	Reactive groups: 0

Topological Properties
Globularity: 0.0613776	Sterimol/B1: 3.61768	Sterimol/B2: 4.53305	Sterimol/B3: 4.53789
Sterimol/B4: 7.72531	Sterimol/L: 17.7055

Surface and Volume Properties
Accessible surface: 667.902	Positive charged surface: 431.917	Negative charged surface: 235.986	Volume: 370.5
Hydrophobic surface: 525.384	Hydrophilic surface: 142.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.