MMsINC Database Search


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MMsINC code: MMs02610716

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N1CCCCC1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2769 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -5.10326	SlogP: 4.1959	Reactive groups: 0

Topological Properties
Globularity: 0.0309613	Sterimol/B1: 2.45212	Sterimol/B2: 2.93195	Sterimol/B3: 3.33348
Sterimol/B4: 12.1805	Sterimol/L: 14.3662

Surface and Volume Properties
Accessible surface: 578.01	Positive charged surface: 386.372	Negative charged surface: 180.566	Volume: 321.625
Hydrophobic surface: 524.835	Hydrophilic surface: 53.175

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.