MMsINC Database Search


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MMsINC code: MMs01025588

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N1CCCCCC1

InChI:

InChI=1/C18H20N4O2/c23-16(20-10-3-1-2-4-11-20)13-22-17-14(7-5-9-19-17)21-12-6-8-15(21)18(22)24/h5-9,12H,1-4,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.446 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.99301	SlogP: 2.2351	Reactive groups: 0

Topological Properties
Globularity: 0.0956224	Sterimol/B1: 2.50601	Sterimol/B2: 3.68182	Sterimol/B3: 4.43969
Sterimol/B4: 8.15309	Sterimol/L: 14.9997

Surface and Volume Properties
Accessible surface: 544.863	Positive charged surface: 357.156	Negative charged surface: 187.707	Volume: 309.125
Hydrophobic surface: 455.094	Hydrophilic surface: 89.769

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.