MMsINC Database Search


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MMsINC code: MMs01696995

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

Oc1cc(O)c(cc1-c1nc(ncc1-c1nncn1-c1ccccc1)N)CC

InChI:

InChI=1/C20H18N6O2/c1-2-12-8-14(17(28)9-16(12)27)18-15(10-22-20(21)24-18)19-25-23-11-26(19)13-6-4-3-5-7-13/h3-11,27-28H,2H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1352 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -5.95936	SlogP: 2.94707	Reactive groups: 0

Topological Properties
Globularity: 0.134506	Sterimol/B1: 2.47084	Sterimol/B2: 4.01577	Sterimol/B3: 4.31336
Sterimol/B4: 9.90299	Sterimol/L: 14.432

Surface and Volume Properties
Accessible surface: 586.869	Positive charged surface: 366.663	Negative charged surface: 217.498	Volume: 346.125
Hydrophobic surface: 352.946	Hydrophilic surface: 233.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.