MMsINC Database Search


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MMsINC code: MMs00706825

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CCCC)cccc2

InChI:

InChI=1/C18H20N2/c1-2-3-13-18-19-16-11-7-8-12-17(16)20(18)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2537 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.6666	SlogP: 4.11267	Reactive groups: 0

Topological Properties
Globularity: 0.138895	Sterimol/B1: 2.90054	Sterimol/B2: 3.1115	Sterimol/B3: 3.88668
Sterimol/B4: 8.937	Sterimol/L: 14.0777

Surface and Volume Properties
Accessible surface: 538.409	Positive charged surface: 354.044	Negative charged surface: 184.365	Volume: 290.25
Hydrophobic surface: 471.773	Hydrophilic surface: 66.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00706826
CHEMBRIDGE-ZINC02308875