MMsINC Database Search


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MMsINC code: MMs00568422

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1ccc(NC(=O)C2(N(C(=O)c3cccnc3)C)CCCCC2)cc1

InChI:

InChI=1/C21H25N3O3/c1-24(19(25)16-7-6-14-22-15-16)21(12-4-3-5-13-21)20(26)23-17-8-10-18(27-2)11-9-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=449.108 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.68483	SlogP: 3.5038	Reactive groups: 0

Topological Properties
Globularity: 0.179575	Sterimol/B1: 2.72354	Sterimol/B2: 3.7035	Sterimol/B3: 5.68723
Sterimol/B4: 7.42663	Sterimol/L: 16.149

Surface and Volume Properties
Accessible surface: 581.102	Positive charged surface: 411.446	Negative charged surface: 169.657	Volume: 346.5
Hydrophobic surface: 520.862	Hydrophilic surface: 60.24

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.