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MMsINC code: MMs01798924

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3)CC=C

InChI:

InChI=1/C18H20N4O2/c1-3-5-10-22-16(19)14(18(23)24-11-4-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9H,2-3,5,10-11,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2195 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.50071	SlogP: 3.576	Reactive groups: 0

Topological Properties
Globularity: 0.105198	Sterimol/B1: 2.13615	Sterimol/B2: 2.22053	Sterimol/B3: 5.30485
Sterimol/B4: 11.7	Sterimol/L: 14.8488

Surface and Volume Properties
Accessible surface: 616.385	Positive charged surface: 388.113	Negative charged surface: 228.273	Volume: 318.625
Hydrophobic surface: 413.564	Hydrophilic surface: 202.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.