MMsINC Database Search


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MMsINC code: MMs01734798

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCCCC1)c1nn2c(N=C(C=C2C)c2ccccc2)c1

InChI:

InChI=1/C20H22N4O/c1-14-12-17(15-8-4-2-5-9-15)22-19-13-18(23-24(14)19)20(25)21-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1333 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.74749	SlogP: 3.9408	Reactive groups: 0

Topological Properties
Globularity: 0.020646	Sterimol/B1: 2.11587	Sterimol/B2: 3.1763	Sterimol/B3: 3.57178
Sterimol/B4: 7.70235	Sterimol/L: 20.242

Surface and Volume Properties
Accessible surface: 621.334	Positive charged surface: 385.585	Negative charged surface: 235.749	Volume: 333.25
Hydrophobic surface: 546.549	Hydrophilic surface: 74.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.