MMsINC Database Search


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MMsINC code: MMs01155798

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6903 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.09847	SlogP: 4.157	Reactive groups: 0

Topological Properties
Globularity: 0.0267803	Sterimol/B1: 2.86769	Sterimol/B2: 3.09567	Sterimol/B3: 6.26116
Sterimol/B4: 8.51453	Sterimol/L: 17.6265

Surface and Volume Properties
Accessible surface: 652.828	Positive charged surface: 429.479	Negative charged surface: 223.349	Volume: 346
Hydrophobic surface: 556.623	Hydrophilic surface: 96.205

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.