MMsINC Database Search


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MMsINC code: MMs01234020

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(N2CCCCC2)c2c(nc1Nc1ccccc1)cccc2

InChI:

InChI=1/C19H20N4/c1-3-9-15(10-4-1)20-19-21-17-12-6-5-11-16(17)18(22-19)23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-14H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0858 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.3493	SlogP: 4.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0669944	Sterimol/B1: 3.56908	Sterimol/B2: 3.69927	Sterimol/B3: 3.73108
Sterimol/B4: 7.44806	Sterimol/L: 16.0069

Surface and Volume Properties
Accessible surface: 561.111	Positive charged surface: 379.822	Negative charged surface: 177.653	Volume: 306.25
Hydrophobic surface: 506.122	Hydrophilic surface: 54.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.