MMsINC Database Search


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MMsINC code: MMs00529721

Type: Neutral
Formula: C₂₁H₂₀N₂

SMILES:

N(=C\c1ccc(N(C)C)cc1)/c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2/c1-23(2)21-14-8-17(9-15-21)16-22-20-12-10-19(11-13-20)18-6-4-3-5-7-18/h3-16H,1-2H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.293 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -5.66341	SlogP: 5.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0131645	Sterimol/B1: 2.54543	Sterimol/B2: 2.7099	Sterimol/B3: 3.57477
Sterimol/B4: 4.89669	Sterimol/L: 20.5501

Surface and Volume Properties
Accessible surface: 592.217	Positive charged surface: 369.867	Negative charged surface: 212.169	Volume: 322
Hydrophobic surface: 576.651	Hydrophilic surface: 15.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.