MMsINC Database Search


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MMsINC code: MMs01745229

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1cc(ccc1C)C)-c1ncccc1

InChI:

InChI=1/C21H18N4/c1-14-10-11-15(2)19(13-14)24-20-16-7-3-4-8-17(16)23-21(25-20)18-9-5-6-12-22-18/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.877 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -6.09671	SlogP: 5.05224	Reactive groups: 0

Topological Properties
Globularity: 0.0473894	Sterimol/B1: 2.25167	Sterimol/B2: 3.59426	Sterimol/B3: 4.29386
Sterimol/B4: 10.3138	Sterimol/L: 13.4374

Surface and Volume Properties
Accessible surface: 571.883	Positive charged surface: 339.951	Negative charged surface: 226.372	Volume: 328
Hydrophobic surface: 526.921	Hydrophilic surface: 44.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.