MMsINC Database Search


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MMsINC code: MMs00841107

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1cc2c(nc(N(CC)CC)cc2C)cc1)c1ncccc1

InChI:

InChI=1/C20H22N4O/c1-4-24(5-2)19-12-14(3)16-13-15(9-10-17(16)23-19)22-20(25)18-8-6-7-11-21-18/h6-13H,4-5H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4533 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.2052	SlogP: 4.03672	Reactive groups: 0

Topological Properties
Globularity: 0.0238992	Sterimol/B1: 2.25137	Sterimol/B2: 2.61393	Sterimol/B3: 3.83051
Sterimol/B4: 6.67279	Sterimol/L: 18.2632

Surface and Volume Properties
Accessible surface: 618.864	Positive charged surface: 415.001	Negative charged surface: 198.968	Volume: 339.5
Hydrophobic surface: 485.984	Hydrophilic surface: 132.88

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.