MMsINC Database Search


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MMsINC code: MMs03317490

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

[nH]1c2C3N(CCc2c2c1cccc2)c1c(C3)cccc1

InChI:

InChI=1/C18H16N2/c1-4-8-16-12(5-1)11-17-18-14(9-10-20(16)17)13-6-2-3-7-15(13)19-18/h1-8,17,19H,9-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.079 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -3.89075	SlogP: 3.92324	Reactive groups: 0

Topological Properties
Globularity: 0.0466173	Sterimol/B1: 2.19961	Sterimol/B2: 3.5017	Sterimol/B3: 4.16918
Sterimol/B4: 4.95973	Sterimol/L: 15.0236

Surface and Volume Properties
Accessible surface: 481.932	Positive charged surface: 302.629	Negative charged surface: 174.647	Volume: 260.125
Hydrophobic surface: 451.75	Hydrophilic surface: 30.182

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

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.