MMsINC Database Search


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MMsINC code: MMs00771723

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NCc1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-20-9-11-21(12-10-20)16-7-8-18(22(23)24)17(13-16)19-14-15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.955 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.71361	SlogP: 3.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0494193	Sterimol/B1: 2.27854	Sterimol/B2: 3.3992	Sterimol/B3: 3.83377
Sterimol/B4: 8.2244	Sterimol/L: 17.7038

Surface and Volume Properties
Accessible surface: 590.129	Positive charged surface: 391.951	Negative charged surface: 198.178	Volume: 319.125
Hydrophobic surface: 488.221	Hydrophilic surface: 101.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00771724
CHEMBRIDGE-ZINC04561325