MMsINC Database Search


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MMsINC code: MMs00459119

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

N(=C(\NCc1ccccc1)/c1ccccc1)/c1ccccc1

InChI:

InChI=1/C20H18N2/c1-4-10-17(11-5-1)16-21-20(18-12-6-2-7-13-18)22-19-14-8-3-9-15-19/h1-15H,16H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6994 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -5.21754	SlogP: 4.8211	Reactive groups: 0

Topological Properties
Globularity: 0.156223	Sterimol/B1: 2.10363	Sterimol/B2: 3.35452	Sterimol/B3: 3.83504
Sterimol/B4: 9.66224	Sterimol/L: 13.4253

Surface and Volume Properties
Accessible surface: 565.614	Positive charged surface: 313.686	Negative charged surface: 251.928	Volume: 303.5
Hydrophobic surface: 551.924	Hydrophilic surface: 13.69

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: no related molecules available.