MMsINC Database Search


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MMsINC code: MMs03411236

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1cc(N)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.218 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -3.90416	SlogP: 3.4738	Reactive groups: 0

Topological Properties
Globularity: 0.166713	Sterimol/B1: 2.45099	Sterimol/B2: 4.58624	Sterimol/B3: 6.17
Sterimol/B4: 7.36904	Sterimol/L: 14.7587

Surface and Volume Properties
Accessible surface: 579.968	Positive charged surface: 380.862	Negative charged surface: 193.916	Volume: 331.375
Hydrophobic surface: 441.454	Hydrophilic surface: 138.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.