MMsINC Database Search


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MMsINC code: MMs01975312

Type: Tautomer
Formula: C₂₀H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCN(CC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H22N4/c1-15-6-5-7-16(14-15)19-21-18-9-4-3-8-17(18)20(22-19)24-12-10-23(2)11-13-24/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.317 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.5794	SlogP: 3.35702	Reactive groups: 0

Topological Properties
Globularity: 0.0518153	Sterimol/B1: 3.5764	Sterimol/B2: 3.5814	Sterimol/B3: 4.79589
Sterimol/B4: 8.04011	Sterimol/L: 16.1417

Surface and Volume Properties
Accessible surface: 598.863	Positive charged surface: 417.315	Negative charged surface: 171.194	Volume: 328.875
Hydrophobic surface: 562.11	Hydrophilic surface: 36.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01975311
IFLAB-ZINC00144307