MMsINC Database Search


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MMsINC code: MMs02839605

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH+]1(CC(n2c3c(c4c2cccc4)cccc3)CCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2234 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.84135	SlogP: 2.7396	Reactive groups: 0

Topological Properties
Globularity: 0.149088	Sterimol/B1: 2.37116	Sterimol/B2: 5.659	Sterimol/B3: 6.07053
Sterimol/B4: 6.12813	Sterimol/L: 12.901

Surface and Volume Properties
Accessible surface: 505.345	Positive charged surface: 344.346	Negative charged surface: 151.003	Volume: 284.625
Hydrophobic surface: 463.447	Hydrophilic surface: 41.898

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

search links for this molecule:

Parent related molecule:

MMs02839604
PUBCHEM-ZINC01996702