MMsINC Database Search


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MMsINC code: MMs01751258

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

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

InChI:

InChI=1/C18H20N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9,11H,1,5,10,19H2,2-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1479 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.3127	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0825351	Sterimol/B1: 2.87373	Sterimol/B2: 3.84438	Sterimol/B3: 4.90914
Sterimol/B4: 9.57448	Sterimol/L: 14.5461

Surface and Volume Properties
Accessible surface: 592.135	Positive charged surface: 365.337	Negative charged surface: 226.798	Volume: 318.75
Hydrophobic surface: 397.856	Hydrophilic surface: 194.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.