MMsINC Database Search


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MMsINC code: MMs03954164

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1n(c(cc1)C\C(=N/Nc1ccccc1)\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4/c1-4-10-19(11-5-1)23(26-25-20-12-6-2-7-13-20)18-22-16-17-24-27(22)21-14-8-3-9-15-21/h1-17,25H,18H2/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.017 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -5.44191	SlogP: 4.93117	Reactive groups: 0

Topological Properties
Globularity: 0.203541	Sterimol/B1: 2.3192	Sterimol/B2: 3.84165	Sterimol/B3: 5.03548
Sterimol/B4: 8.5498	Sterimol/L: 14.8872

Surface and Volume Properties
Accessible surface: 580.679	Positive charged surface: 353.964	Negative charged surface: 226.715	Volume: 358.125
Hydrophobic surface: 552.713	Hydrophilic surface: 27.966

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: no related molecules available.