MMsINC Database Search


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MMsINC code: MMs01005840

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C20H24N4O/c1-3-13-24-18(23-17-5-4-12-21-20(17)24)10-11-19(25)22-14-16-8-6-15(2)7-9-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9016 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.36965	SlogP: 3.93149	Reactive groups: 0

Topological Properties
Globularity: 0.0657848	Sterimol/B1: 2.21927	Sterimol/B2: 3.627	Sterimol/B3: 4.53979
Sterimol/B4: 9.2374	Sterimol/L: 19.061

Surface and Volume Properties
Accessible surface: 651.859	Positive charged surface: 448.201	Negative charged surface: 203.658	Volume: 345.125
Hydrophobic surface: 547.104	Hydrophilic surface: 104.755

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.