MMsINC Database Search


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MMsINC code: MMs01238913

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)Nc1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C21H19N5O/c1-13-11-18(15-7-5-4-6-8-15)24-20(22-13)26-21-23-14(2)17-10-9-16(27-3)12-19(17)25-21/h4-12H,1-3H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1933 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -6.93342	SlogP: 4.45584	Reactive groups: 0

Topological Properties
Globularity: 0.00466715	Sterimol/B1: 2.18023	Sterimol/B2: 2.51036	Sterimol/B3: 2.51195
Sterimol/B4: 9.09667	Sterimol/L: 18.7727

Surface and Volume Properties
Accessible surface: 625.553	Positive charged surface: 397.945	Negative charged surface: 216.706	Volume: 347.25
Hydrophobic surface: 529.396	Hydrophilic surface: 96.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.