MMsINC Database Search


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MMsINC code: MMs03275849

Type: Neutral
Formula: C₂₁H₃₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N\NC(=O)CCCCC)/C)C1CCCCC1

InChI:

InChI=1/C21H31N3O2/c1-3-4-6-11-20(25)24-23-16(2)17-12-14-19(15-13-17)22-21(26)18-9-7-5-8-10-18/h12-15,18H,3-11H2,1-2H3,(H,22,26)(H,24,25)/b23-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9325 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -5.88781	SlogP: 4.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0245117	Sterimol/B1: 2.09887	Sterimol/B2: 2.72425	Sterimol/B3: 3.47165
Sterimol/B4: 10.3962	Sterimol/L: 20.9131

Surface and Volume Properties
Accessible surface: 698.281	Positive charged surface: 502.498	Negative charged surface: 195.783	Volume: 373.5
Hydrophobic surface: 585.453	Hydrophilic surface: 112.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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.