MMsINC Database Search


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MMsINC code: MMs03154869

Type: Ionized
Formula: C₁₈H₂₅N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H24N2/c1-19(2)13-14-20(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5958 kcal/mol

Physical Properties
Molecular Weight: 269.412 g/mol	logS: -2.89773	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.205951	Sterimol/B1: 3.91982	Sterimol/B2: 3.97117	Sterimol/B3: 4.52865
Sterimol/B4: 7.45856	Sterimol/L: 13.8453

Surface and Volume Properties
Accessible surface: 557.323	Positive charged surface: 400.035	Negative charged surface: 157.289	Volume: 308.25
Hydrophobic surface: 541.262	Hydrophilic surface: 16.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03154868
PUBCHEM-ZINC04680635