MMsINC Database Search


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MMsINC code: MMs00851581

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N(Cc1ccccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19N5/c1-15-7-6-10-17(11-15)25-20-18(12-23-25)19(21-14-22-20)24(2)13-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.296 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.53332	SlogP: 4.02672	Reactive groups: 0

Topological Properties
Globularity: 0.0470786	Sterimol/B1: 2.42742	Sterimol/B2: 3.36044	Sterimol/B3: 4.08522
Sterimol/B4: 6.88331	Sterimol/L: 18.8407

Surface and Volume Properties
Accessible surface: 595.242	Positive charged surface: 385.812	Negative charged surface: 204.996	Volume: 328.375
Hydrophobic surface: 527.544	Hydrophilic surface: 67.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.