MMsINC Database Search


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MMsINC code: MMs03107887

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(nccc1NCc1cc(ccc1)C)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N4/c1-15-5-4-6-16(13-15)14-22-19-11-12-21-20(23-19)17-7-9-18(10-8-17)24(2)3/h4-13H,14H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0729 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.25035	SlogP: 4.39652	Reactive groups: 0

Topological Properties
Globularity: 0.0410075	Sterimol/B1: 2.28302	Sterimol/B2: 2.68093	Sterimol/B3: 6.04923
Sterimol/B4: 7.95504	Sterimol/L: 18.8008

Surface and Volume Properties
Accessible surface: 629.629	Positive charged surface: 444.642	Negative charged surface: 179.522	Volume: 332.875
Hydrophobic surface: 574.051	Hydrophilic surface: 55.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.