MMsINC Database Search


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MMsINC code: MMs01605241

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

OC(CNc1nc2c(n1CC(=O)N1CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C20H22N4O2/c1-14(25)12-21-20-22-16-7-3-5-9-18(16)24(20)13-19(26)23-11-10-15-6-2-4-8-17(15)23/h2-9,14,25H,10-13H2,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1224 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.29577	SlogP: 2.68467	Reactive groups: 0

Topological Properties
Globularity: 0.153539	Sterimol/B1: 2.55793	Sterimol/B2: 4.42622	Sterimol/B3: 4.81304
Sterimol/B4: 11.2748	Sterimol/L: 14.3925

Surface and Volume Properties
Accessible surface: 636.743	Positive charged surface: 408.764	Negative charged surface: 227.979	Volume: 341.875
Hydrophobic surface: 510.996	Hydrophilic surface: 125.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.