MMsINC Database Search


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MMsINC code: MMs01199834

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1CCCC1)CCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H22N4O/c26-19(25-14-6-7-15-25)12-13-22-21-17-10-4-5-11-18(17)23-20(24-21)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9633 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.42868	SlogP: 3.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0116007	Sterimol/B1: 2.48967	Sterimol/B2: 2.6646	Sterimol/B3: 3.0157
Sterimol/B4: 11.3087	Sterimol/L: 17.3333

Surface and Volume Properties
Accessible surface: 639.407	Positive charged surface: 409.541	Negative charged surface: 218.795	Volume: 346.125
Hydrophobic surface: 565.331	Hydrophilic surface: 74.076

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.