MMsINC Database Search


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MMsINC code: MMs00854401

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCCCC1)-c1cccnc1

InChI:

InChI=1/C19H20N4/c1-2-6-13-23(12-5-1)19-16-9-3-4-10-17(16)21-18(22-19)15-8-7-11-20-14-15/h3-4,7-11,14H,1-2,5-6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.214 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.75653	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0385857	Sterimol/B1: 3.00551	Sterimol/B2: 3.1587	Sterimol/B3: 3.47592
Sterimol/B4: 8.96109	Sterimol/L: 14.9614

Surface and Volume Properties
Accessible surface: 541.703	Positive charged surface: 373.244	Negative charged surface: 159.079	Volume: 305.25
Hydrophobic surface: 487.846	Hydrophilic surface: 53.857

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.