MMsINC Database Search


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MMsINC code: MMs03013605

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1nc2c(n1CCC)cccc2)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H22N4O/c1-2-13-25-19-10-6-5-9-18(19)23-21(25)24-20(26)12-11-15-14-22-17-8-4-3-7-16(15)17/h3-10,14,22H,2,11-13H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6528 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.03259	SlogP: 4.76527	Reactive groups: 0

Topological Properties
Globularity: 0.0655379	Sterimol/B1: 2.17872	Sterimol/B2: 3.84027	Sterimol/B3: 4.87438
Sterimol/B4: 9.25573	Sterimol/L: 18.5907

Surface and Volume Properties
Accessible surface: 646.615	Positive charged surface: 404.693	Negative charged surface: 237.074	Volume: 347.25
Hydrophobic surface: 512.762	Hydrophilic surface: 133.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.