MMsINC Database Search


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MMsINC code: MMs02228026

Type: Neutral
Formula: C₂₁H₂₀N₂

SMILES:

n1ccc(cc1)/C(=C/c1ccc(N(C)C)cc1)/c1ccccc1

InChI:

InChI=1/C21H20N2/c1-23(2)20-10-8-17(9-11-20)16-21(18-6-4-3-5-7-18)19-12-14-22-15-13-19/h3-16H,1-2H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.812 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -4.70582	SlogP: 4.55379	Reactive groups: 0

Topological Properties
Globularity: 0.102428	Sterimol/B1: 3.12525	Sterimol/B2: 3.48451	Sterimol/B3: 4.08226
Sterimol/B4: 7.36206	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 562.565	Positive charged surface: 418.36	Negative charged surface: 144.205	Volume: 321.5
Hydrophobic surface: 546.141	Hydrophilic surface: 16.424

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.