MMsINC Database Search


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MMsINC code: MMs02648786

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n12c(C(NCC1)c1ccccc1)c(c1c2cccc1)C

InChI:

InChI=1/C18H18N2/c1-13-15-9-5-6-10-16(15)20-12-11-19-17(18(13)20)14-7-3-2-4-8-14/h2-10,17,19H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0219 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.53942	SlogP: 4.00422	Reactive groups: 0

Topological Properties
Globularity: 0.146443	Sterimol/B1: 2.57184	Sterimol/B2: 2.78077	Sterimol/B3: 5.36801
Sterimol/B4: 7.65014	Sterimol/L: 13.6303

Surface and Volume Properties
Accessible surface: 486.656	Positive charged surface: 305.513	Negative charged surface: 175.582	Volume: 272.875
Hydrophobic surface: 465.936	Hydrophilic surface: 20.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02648787
PUBCHEM-ZINC00273001