MMsINC Database Search


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MMsINC code: MMs03186322

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1(cc(c2c1cccc2)CC(N)C)Cc1ccccc1

InChI:

InChI=1/C18H20N2/c1-14(19)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,13-14H,11-12,19H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3857 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.39029	SlogP: 3.84567	Reactive groups: 0

Topological Properties
Globularity: 0.0992984	Sterimol/B1: 2.75411	Sterimol/B2: 3.71846	Sterimol/B3: 4.35896
Sterimol/B4: 6.96915	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 521.971	Positive charged surface: 331.961	Negative charged surface: 185.739	Volume: 286.125
Hydrophobic surface: 433.293	Hydrophilic surface: 88.678

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

MMs03186323
PUBCHEM-ZINC04959766