MMsINC Database Search


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MMsINC code: MMs01262981

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O1CCN(\N=C\c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)CC1

InChI:

InChI=1/C21H22N4O2/c1-26-20-9-7-17(8-10-20)21-18(15-22-24-11-13-27-14-12-24)16-25(23-21)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.336 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.14958	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.0363883	Sterimol/B1: 2.11936	Sterimol/B2: 2.85248	Sterimol/B3: 3.73755
Sterimol/B4: 11.7858	Sterimol/L: 17.0738

Surface and Volume Properties
Accessible surface: 640.348	Positive charged surface: 444.247	Negative charged surface: 196.101	Volume: 356
Hydrophobic surface: 571.405	Hydrophilic surface: 68.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.