MMsINC Database Search


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MMsINC code: MMs01717687

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C20H24N4O/c1-13(2)15-8-7-9-16(14(3)4)20(15)21-19(25)12-24-18-11-6-5-10-17(18)22-23-24/h5-11,13-14H,12H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.614 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -5.42892	SlogP: 4.5832	Reactive groups: 0

Topological Properties
Globularity: 0.143939	Sterimol/B1: 2.35798	Sterimol/B2: 3.29024	Sterimol/B3: 4.7251
Sterimol/B4: 9.25536	Sterimol/L: 14.2903

Surface and Volume Properties
Accessible surface: 592.754	Positive charged surface: 359.642	Negative charged surface: 233.112	Volume: 344.625
Hydrophobic surface: 445	Hydrophilic surface: 147.754

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.