MMsINC Database Search


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MMsINC code: MMs01980277

Type: Tautomer
Formula: C₂₀H₂₂N₄

SMILES:

n1c(c2cc(ccc2nc1N1CCN(CC1)C)C)-c1ccccc1

InChI:

InChI=1/C20H22N4/c1-15-8-9-18-17(14-15)19(16-6-4-3-5-7-16)22-20(21-18)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)=122.014 kcal/mol

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

Topological Properties
Globularity: 0.0430979	Sterimol/B1: 3.02114	Sterimol/B2: 3.21706	Sterimol/B3: 3.29838
Sterimol/B4: 8.86897	Sterimol/L: 15.4739

Surface and Volume Properties
Accessible surface: 594.811	Positive charged surface: 429.818	Negative charged surface: 158.035	Volume: 327.125
Hydrophobic surface: 554.205	Hydrophilic surface: 40.606

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:

MMs01980276
IFLAB-ZINC00755250