MMsINC Database Search


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MMsINC code: MMs02329925

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(CC)(CN(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H22N2/c1-3-18(16-11-7-5-8-12-16)15-19(4-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3868 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.39396	SlogP: 3.9969	Reactive groups: 0

Topological Properties
Globularity: 0.135426	Sterimol/B1: 2.45436	Sterimol/B2: 2.4912	Sterimol/B3: 4.31829
Sterimol/B4: 8.77722	Sterimol/L: 13.9469

Surface and Volume Properties
Accessible surface: 498.738	Positive charged surface: 311.656	Negative charged surface: 187.082	Volume: 283.25
Hydrophobic surface: 436.158	Hydrophilic surface: 62.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.