MMsINC Database Search


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MMsINC code: MMs02890798

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)N)-c1ccccc1

InChI:

InChI=1/C20H21N5O2/c1-2-12-27-18-10-8-15(9-11-18)19-16(13-22-23-20(21)26)14-25(24-19)17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3,(H3,21,23,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.176 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.84591	SlogP: 3.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0197098	Sterimol/B1: 2.54643	Sterimol/B2: 4.03144	Sterimol/B3: 6.08738
Sterimol/B4: 8.38338	Sterimol/L: 19.5501

Surface and Volume Properties
Accessible surface: 682.514	Positive charged surface: 408.758	Negative charged surface: 273.756	Volume: 354
Hydrophobic surface: 460.459	Hydrophilic surface: 222.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.