MMsINC Database Search


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MMsINC code: MMs03473991

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1cnc2n(Cc3ccccc3)c(nc2c1C)CCCC)C

InChI:

InChI=1/C20H24N4O/c1-4-5-11-18-23-19-14(2)17(22-15(3)25)12-21-20(19)24(18)13-16-9-7-6-8-10-16/h6-10,12H,4-5,11,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4942 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -5.03983	SlogP: 4.35539	Reactive groups: 0

Topological Properties
Globularity: 0.0867167	Sterimol/B1: 2.43382	Sterimol/B2: 2.64995	Sterimol/B3: 5.22505
Sterimol/B4: 10.518	Sterimol/L: 16.7009

Surface and Volume Properties
Accessible surface: 629.261	Positive charged surface: 425.274	Negative charged surface: 203.987	Volume: 344.375
Hydrophobic surface: 531.733	Hydrophilic surface: 97.528

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.