MMsINC Database Search


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MMsINC code: MMs00139920

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O/c1-15(16-7-3-2-4-8-16)21-19-17-9-5-6-10-18(17)22-20(23-19)24-11-13-25-14-12-24/h2-10,15H,11-14H2,1H3,(H,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.377 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.15788	SlogP: 3.735	Reactive groups: 0

Topological Properties
Globularity: 0.0695291	Sterimol/B1: 2.176	Sterimol/B2: 3.77104	Sterimol/B3: 5.09737
Sterimol/B4: 8.65211	Sterimol/L: 16.3044

Surface and Volume Properties
Accessible surface: 607.668	Positive charged surface: 404.429	Negative charged surface: 196.996	Volume: 332.875
Hydrophobic surface: 533.626	Hydrophilic surface: 74.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.