MMsINC Database Search


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MMsINC code: MMs02679892

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n12c(nc(-c3ncccc3)c1NC1CCCC1)C=CC=C2C

InChI:

InChI=1/C18H20N4/c1-13-7-6-11-16-21-17(15-10-4-5-12-19-15)18(22(13)16)20-14-8-2-3-9-14/h4-7,10-12,14,20H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.656 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -3.09136	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0841516	Sterimol/B1: 2.42143	Sterimol/B2: 4.62426	Sterimol/B3: 4.68585
Sterimol/B4: 7.27389	Sterimol/L: 13.6844

Surface and Volume Properties
Accessible surface: 513.023	Positive charged surface: 338.348	Negative charged surface: 174.675	Volume: 297.625
Hydrophobic surface: 483.138	Hydrophilic surface: 29.885

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.