MMsINC Database Search


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MMsINC code: MMs03007425

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

N(=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)/c1ccc(cc1)C

InChI:

InChI=1/C20H22N2/c1-15-9-11-16(12-10-15)21-14-13-19-20(2,3)17-7-5-6-8-18(17)22(19)4/h5-14H,1-4H3/b19-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2129 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -4.89617	SlogP: 5.00882	Reactive groups: 0

Topological Properties
Globularity: 0.0441781	Sterimol/B1: 3.48491	Sterimol/B2: 3.562	Sterimol/B3: 3.66014
Sterimol/B4: 5.73526	Sterimol/L: 17.5559

Surface and Volume Properties
Accessible surface: 566.078	Positive charged surface: 349.597	Negative charged surface: 216.481	Volume: 311.875
Hydrophobic surface: 515.943	Hydrophilic surface: 50.135

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.