MMsINC Database Search


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MMsINC code: MMs02613511

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

[nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ncccc1)C

InChI:

InChI=1/C20H19N5/c1-14-24-19(18-8-4-5-10-21-18)12-20(25-14)22-11-9-15-13-23-17-7-3-2-6-16(15)17/h2-8,10,12-13,23H,9,11H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6409 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -3.61286	SlogP: 3.98289	Reactive groups: 0

Topological Properties
Globularity: 0.0880402	Sterimol/B1: 2.32229	Sterimol/B2: 4.20079	Sterimol/B3: 5.04857
Sterimol/B4: 9.82728	Sterimol/L: 15.7431

Surface and Volume Properties
Accessible surface: 620.535	Positive charged surface: 401.834	Negative charged surface: 214.151	Volume: 330.5
Hydrophobic surface: 493.558	Hydrophilic surface: 126.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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.