MMsINC Database Search


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MMsINC code: MMs02094904

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2ncn(c2)-c2nc(ccc2)C)cc1

InChI:

InChI=1/C20H21N5O2/c1-15-3-2-4-19(22-15)25-13-18(21-14-25)20(26)23-16-5-7-17(8-6-16)24-9-11-27-12-10-24/h2-8,13-14H,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.334 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -3.41528	SlogP: 2.66462	Reactive groups: 0

Topological Properties
Globularity: 0.0174751	Sterimol/B1: 2.05507	Sterimol/B2: 2.65856	Sterimol/B3: 3.82231
Sterimol/B4: 7.0537	Sterimol/L: 20.8806

Surface and Volume Properties
Accessible surface: 636.524	Positive charged surface: 441.575	Negative charged surface: 194.949	Volume: 349
Hydrophobic surface: 524.569	Hydrophilic surface: 111.955

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.