MMsINC Database Search


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MMsINC code: MMs00995699

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

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

InChI:

InChI=1/C20H22N2/c1-20(2)17-7-5-6-8-18(17)21-19(20)14-11-15-9-12-16(13-10-15)22(3)4/h5-14H,1-4H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.197 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -4.62906	SlogP: 4.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0235863	Sterimol/B1: 2.23546	Sterimol/B2: 2.35655	Sterimol/B3: 4.89538
Sterimol/B4: 6.5278	Sterimol/L: 18.3195

Surface and Volume Properties
Accessible surface: 581.797	Positive charged surface: 386.518	Negative charged surface: 195.279	Volume: 315.75
Hydrophobic surface: 535.332	Hydrophilic surface: 46.465

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.