MMsINC Database Search


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MMsINC code: MMs03257230

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1(c2c(cccc2)cc1)CCCNCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1212 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.3054	SlogP: 4.354	Reactive groups: 0

Topological Properties
Globularity: 0.0657178	Sterimol/B1: 2.13095	Sterimol/B2: 3.88101	Sterimol/B3: 4.72805
Sterimol/B4: 5.47473	Sterimol/L: 16.7698

Surface and Volume Properties
Accessible surface: 559.956	Positive charged surface: 344.306	Negative charged surface: 209.81	Volume: 288
Hydrophobic surface: 523.59	Hydrophilic surface: 36.366

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03257231
PUBCHEM-ZINC05395068