MMsINC Database Search


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MMsINC code: MMs01382638

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCc2c(C1)cccc2)-c1cccnc1

InChI:

InChI=1/C22H18N4/c1-2-7-18-15-26(13-11-16(18)6-1)22-19-9-3-4-10-20(19)24-21(25-22)17-8-5-12-23-14-17/h1-10,12,14H,11,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.217 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.75238	SlogP: 4.52087	Reactive groups: 0

Topological Properties
Globularity: 0.0979158	Sterimol/B1: 3.85096	Sterimol/B2: 4.48586	Sterimol/B3: 4.72087
Sterimol/B4: 8.19689	Sterimol/L: 16.3442

Surface and Volume Properties
Accessible surface: 596.663	Positive charged surface: 380.951	Negative charged surface: 206.375	Volume: 336.125
Hydrophobic surface: 547.589	Hydrophilic surface: 49.074

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: 0

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Ions/Tautomers related molecules: no related molecules available.