MMsINC Database Search


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MMsINC code: MMs02613425

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1-c1ncccc1)N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H20N4/c1-3-9-16(10-4-1)18-15-19(24-13-7-2-8-14-24)23-20(22-18)17-11-5-6-12-21-17/h1,3-6,9-12,15H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.868 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -5.07206	SlogP: 4.1959	Reactive groups: 0

Topological Properties
Globularity: 0.0294278	Sterimol/B1: 2.98508	Sterimol/B2: 3.11634	Sterimol/B3: 3.15095
Sterimol/B4: 11.6558	Sterimol/L: 14.8792

Surface and Volume Properties
Accessible surface: 586.942	Positive charged surface: 385.935	Negative charged surface: 195.472	Volume: 323
Hydrophobic surface: 533.075	Hydrophilic surface: 53.867

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.