MMsINC Database Search


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MMsINC code: MMs01559848

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H19N5O/c1-3-14-8-10-15(11-9-14)19(26)23-18-12-13(2)24-25(18)20-21-16-6-4-5-7-17(16)22-20/h4-12H,3H2,1-2H3,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5522 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -6.14401	SlogP: 3.87169	Reactive groups: 0

Topological Properties
Globularity: 0.0153585	Sterimol/B1: 2.02806	Sterimol/B2: 3.43918	Sterimol/B3: 5.74084
Sterimol/B4: 8.3679	Sterimol/L: 16.4185

Surface and Volume Properties
Accessible surface: 622.246	Positive charged surface: 362.019	Negative charged surface: 260.228	Volume: 336
Hydrophobic surface: 521.929	Hydrophilic surface: 100.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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.