MMsINC Database Search


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MMsINC code: MMs00851153

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCCc1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9248 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.46384	SlogP: 3.77849	Reactive groups: 0

Topological Properties
Globularity: 0.0287994	Sterimol/B1: 2.5539	Sterimol/B2: 3.26845	Sterimol/B3: 4.10534
Sterimol/B4: 5.90031	Sterimol/L: 20.5079

Surface and Volume Properties
Accessible surface: 621.504	Positive charged surface: 399.136	Negative charged surface: 216.832	Volume: 329.375
Hydrophobic surface: 538.287	Hydrophilic surface: 83.217

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.