MMsINC Database Search


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MMsINC code: MMs01937229

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCCCCC(=O)Nc1cccnc1

InChI:

InChI=1/C19H20N4O2/c24-18(22-15-7-6-11-20-13-15)10-2-1-5-12-23-14-21-17-9-4-3-8-16(17)19(23)25/h3-4,6-9,11,13-14H,1-2,5,10,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4913 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.20726	SlogP: 3.3963	Reactive groups: 0

Topological Properties
Globularity: 0.0425105	Sterimol/B1: 2.80877	Sterimol/B2: 2.84368	Sterimol/B3: 5.07131
Sterimol/B4: 5.55568	Sterimol/L: 20.8279

Surface and Volume Properties
Accessible surface: 628.034	Positive charged surface: 439.136	Negative charged surface: 188.898	Volume: 326.125
Hydrophobic surface: 504.559	Hydrophilic surface: 123.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.