MMsINC Database Search


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MMsINC code: MMs01058234

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc3n4CCCCCc4nc23)cc1)CC

InChI:

InChI=1/C19H21N5O2/c1-2-26-19(25)13-7-9-14(10-8-13)22-17-16-18(21-12-20-17)24-11-5-3-4-6-15(24)23-16/h7-10,12H,2-6,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.832 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.62747	SlogP: 3.73937	Reactive groups: 0

Topological Properties
Globularity: 0.0246387	Sterimol/B1: 2.7517	Sterimol/B2: 2.8439	Sterimol/B3: 3.80054
Sterimol/B4: 6.21906	Sterimol/L: 20.4715

Surface and Volume Properties
Accessible surface: 628.156	Positive charged surface: 462.577	Negative charged surface: 165.58	Volume: 333.5
Hydrophobic surface: 477.859	Hydrophilic surface: 150.297

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.