MMsINC Database Search


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MMsINC code: MMs01005819

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)CCc1nc2cccnc2n1CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5817 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.58608	SlogP: 4.29581	Reactive groups: 0

Topological Properties
Globularity: 0.117225	Sterimol/B1: 2.16638	Sterimol/B2: 4.35519	Sterimol/B3: 5.2261
Sterimol/B4: 9.13617	Sterimol/L: 17.9312

Surface and Volume Properties
Accessible surface: 649.401	Positive charged surface: 440.419	Negative charged surface: 208.982	Volume: 344.375
Hydrophobic surface: 562.55	Hydrophilic surface: 86.851

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.