MMsINC Database Search


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MMsINC code: MMs01005855

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(C)c1cc(NC(=O)CCc2nc3cccnc3n2CCC)ccc1

InChI:

InChI=1/C20H22N4O2/c1-3-12-24-18(23-17-8-5-11-21-20(17)24)9-10-19(26)22-16-7-4-6-15(13-16)14(2)25/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4896 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.26396	SlogP: 3.88157	Reactive groups: 0

Topological Properties
Globularity: 0.0755821	Sterimol/B1: 2.07444	Sterimol/B2: 3.49765	Sterimol/B3: 5.29099
Sterimol/B4: 9.19562	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 652.974	Positive charged surface: 424.473	Negative charged surface: 228.501	Volume: 346
Hydrophobic surface: 514.253	Hydrophilic surface: 138.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.