MMsINC Database Search


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MMsINC code: MMs02679876

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n12c(nc(-c3ncccc3)c1NC1CCCCC1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.088 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -3.30042	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0652129	Sterimol/B1: 2.91896	Sterimol/B2: 3.62074	Sterimol/B3: 4.14868
Sterimol/B4: 7.37067	Sterimol/L: 14.4403

Surface and Volume Properties
Accessible surface: 536.087	Positive charged surface: 363.898	Negative charged surface: 172.189	Volume: 291.75
Hydrophobic surface: 502.695	Hydrophilic surface: 33.392

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.