MMsINC Database Search


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MMsINC code: MMs02610587

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

[nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1371 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -3.64406	SlogP: 3.98289	Reactive groups: 0

Topological Properties
Globularity: 0.0882848	Sterimol/B1: 2.32163	Sterimol/B2: 4.16767	Sterimol/B3: 5.06438
Sterimol/B4: 9.82469	Sterimol/L: 15.6838

Surface and Volume Properties
Accessible surface: 617.686	Positive charged surface: 405.263	Negative charged surface: 202.282	Volume: 329.125
Hydrophobic surface: 487.96	Hydrophilic surface: 129.726

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.