MMsINC Database Search


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MMsINC code: MMs02670974

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

n1n(c2c(c1)C(CCC2C(C)C)C)-c1ccccc1

InChI:

InChI=1/C17H22N2/c1-12(2)15-10-9-13(3)16-11-18-19(17(15)16)14-7-5-4-6-8-14/h4-8,11-13,15H,9-10H2,1-3H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.11 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -4.37503	SlogP: 4.5092	Reactive groups: 0

Topological Properties
Globularity: 0.17007	Sterimol/B1: 3.35167	Sterimol/B2: 3.3939	Sterimol/B3: 4.34998
Sterimol/B4: 6.3582	Sterimol/L: 13.5833

Surface and Volume Properties
Accessible surface: 475.161	Positive charged surface: 326.138	Negative charged surface: 149.023	Volume: 273.875
Hydrophobic surface: 406.569	Hydrophilic surface: 68.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.