MMsINC Database Search


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MMsINC code: MMs00081269

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)C1CCCCC1

InChI:

InChI=1/C18H20N4O2/c19-16-15(14(23)10-22(16)11-6-2-1-3-7-11)17-20-13-9-5-4-8-12(13)18(24)21-17/h4-5,8-9,11H,1-3,6-7,10,19H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.172 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.36895	SlogP: 1.8477	Reactive groups: 1

Topological Properties
Globularity: 0.0493253	Sterimol/B1: 3.45645	Sterimol/B2: 3.62396	Sterimol/B3: 3.62525
Sterimol/B4: 7.11085	Sterimol/L: 15.9243

Surface and Volume Properties
Accessible surface: 545.809	Positive charged surface: 366.418	Negative charged surface: 179.391	Volume: 306.5
Hydrophobic surface: 400.927	Hydrophilic surface: 144.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.