MMsINC Database Search


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MMsINC code: MMs00566148

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n12CCN(Cc1nc1cc(N)ccc12)CCc1ccccc1

InChI:

InChI=1/C18H20N4/c19-15-6-7-17-16(12-15)20-18-13-21(10-11-22(17)18)9-8-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4978 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -3.10095	SlogP: 3.20957	Reactive groups: 0

Topological Properties
Globularity: 0.0302912	Sterimol/B1: 3.2607	Sterimol/B2: 3.37488	Sterimol/B3: 3.70161
Sterimol/B4: 4.52639	Sterimol/L: 18.8007

Surface and Volume Properties
Accessible surface: 560.259	Positive charged surface: 377.275	Negative charged surface: 182.984	Volume: 295.25
Hydrophobic surface: 464.578	Hydrophilic surface: 95.681

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

MMs00566150
CHEMBLOCK-ZINC04626173