MMsINC Database Search


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MMsINC code: MMs01852239

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc2nc3c(nc2n1CCCC)cccc3

InChI:

InChI=1/C20H20N4O/c1-3-4-12-24-19(14-8-7-9-15(13-14)25-2)23-18-20(24)22-17-11-6-5-10-16(17)21-18/h5-11,13H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.97 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -7.25215	SlogP: 4.7216	Reactive groups: 0

Topological Properties
Globularity: 0.028598	Sterimol/B1: 2.2797	Sterimol/B2: 2.46458	Sterimol/B3: 4.00828
Sterimol/B4: 10.0413	Sterimol/L: 17.0843

Surface and Volume Properties
Accessible surface: 605.743	Positive charged surface: 404.269	Negative charged surface: 201.474	Volume: 327.625
Hydrophobic surface: 508.879	Hydrophilic surface: 96.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.