MMsINC Database Search


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MMsINC code: MMs00851565

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(cc(c1)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19N5/c1-13-5-4-6-17(10-13)25-20-18(11-23-25)19(21-12-22-20)24-16-8-14(2)7-15(3)9-16/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.262 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.40617	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0377782	Sterimol/B1: 2.38902	Sterimol/B2: 3.78914	Sterimol/B3: 4.83086
Sterimol/B4: 5.45047	Sterimol/L: 18.9609

Surface and Volume Properties
Accessible surface: 606.452	Positive charged surface: 393.503	Negative charged surface: 208.033	Volume: 328.25
Hydrophobic surface: 534.713	Hydrophilic surface: 71.739

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.