MMsINC Database Search


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MMsINC code: MMs02654300

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9947 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.82786	SlogP: 3.99204	Reactive groups: 0

Topological Properties
Globularity: 0.0929064	Sterimol/B1: 2.36389	Sterimol/B2: 3.45864	Sterimol/B3: 4.76972
Sterimol/B4: 8.28393	Sterimol/L: 15.6971

Surface and Volume Properties
Accessible surface: 601.374	Positive charged surface: 380.233	Negative charged surface: 221.142	Volume: 345
Hydrophobic surface: 498.846	Hydrophilic surface: 102.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.