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MMsINC code: MMs03920626

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n1c2c(cccc2)c(NC(C)C)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C20H22N2/c1-4-15-9-11-16(12-10-15)19-13-20(21-14(2)3)17-7-5-6-8-18(17)22-19/h5-14H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9892 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -5.80862	SlogP: 5.28447	Reactive groups: 0

Topological Properties
Globularity: 0.03993	Sterimol/B1: 2.44178	Sterimol/B2: 4.22907	Sterimol/B3: 5.49924
Sterimol/B4: 6.84942	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 571.511	Positive charged surface: 349.657	Negative charged surface: 211.497	Volume: 312.5
Hydrophobic surface: 484.789	Hydrophilic surface: 86.722

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.