MMsINC Database Search


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MMsINC code: MMs02794767

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1cnc(Nc2ccc(N(CC)CC)cc2)cc1-c1ccccc1

InChI:

InChI=1/C20H22N4/c1-3-24(4-2)18-12-10-17(11-13-18)23-20-14-19(21-15-22-20)16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2559 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.19633	SlogP: 4.7334	Reactive groups: 0

Topological Properties
Globularity: 0.040451	Sterimol/B1: 2.08581	Sterimol/B2: 2.52107	Sterimol/B3: 5.25669
Sterimol/B4: 6.16891	Sterimol/L: 18.7774

Surface and Volume Properties
Accessible surface: 600.271	Positive charged surface: 392.96	Negative charged surface: 202.418	Volume: 330.375
Hydrophobic surface: 466.281	Hydrophilic surface: 133.99

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.