MMsINC Database Search


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MMsINC code: MMs02610192

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1cc(c2c1cccc2)CCNc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C20H18N4/c1-2-6-15(7-3-1)17-13-23-20(24-14-17)21-11-10-16-12-22-19-9-5-4-8-18(16)19/h1-9,12-14,22H,10-11H2,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8924 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.23159	SlogP: 4.27947	Reactive groups: 0

Topological Properties
Globularity: 0.0542785	Sterimol/B1: 3.13735	Sterimol/B2: 3.67006	Sterimol/B3: 4.47938
Sterimol/B4: 5.51141	Sterimol/L: 18.6433

Surface and Volume Properties
Accessible surface: 594.668	Positive charged surface: 365.847	Negative charged surface: 213.314	Volume: 316.125
Hydrophobic surface: 493.519	Hydrophilic surface: 101.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.