MMsINC Database Search


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MMsINC code: MMs01137463

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

o1cccc1CN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C20H21N5O3/c1-15-10-23-18(13-22-15)20(27)25(14-17-5-3-9-28-17)8-6-19(26)24-12-16-4-2-7-21-11-16/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.179 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -1.45877	SlogP: 2.65472	Reactive groups: 0

Topological Properties
Globularity: 0.0692415	Sterimol/B1: 2.26742	Sterimol/B2: 2.94172	Sterimol/B3: 4.49117
Sterimol/B4: 10.2263	Sterimol/L: 18.6218

Surface and Volume Properties
Accessible surface: 664.533	Positive charged surface: 448.82	Negative charged surface: 215.713	Volume: 361
Hydrophobic surface: 545.257	Hydrophilic surface: 119.276

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.