MMsINC Database Search


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MMsINC code: MMs00457433

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

N12CCN(CC1)C(C2c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)20-13-11-19(17)12-14-20/h1-10,17-18H,11-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.791 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.2198	SlogP: 3.2912	Reactive groups: 0

Topological Properties
Globularity: 0.167934	Sterimol/B1: 2.69093	Sterimol/B2: 3.35629	Sterimol/B3: 3.91495
Sterimol/B4: 6.61227	Sterimol/L: 13.0531

Surface and Volume Properties
Accessible surface: 480.747	Positive charged surface: 330.331	Negative charged surface: 150.416	Volume: 275.875
Hydrophobic surface: 476.903	Hydrophilic surface: 3.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00457435
AURORAFEINCHEMIE-ZINC03851757