MMsINC Database Search


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MMsINC code: MMs03007228

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[N+]12(CCN(CC1)c1c2cccc1)CCc1ccccc1

InChI:

InChI=1/C18H21N2/c1-2-6-16(7-3-1)10-13-20-14-11-19(12-15-20)17-8-4-5-9-18(17)20/h1-9H,10-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.407 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.23637	SlogP: 3.07017	Reactive groups: 0

Topological Properties
Globularity: 0.138012	Sterimol/B1: 3.61711	Sterimol/B2: 3.63261	Sterimol/B3: 4.70556
Sterimol/B4: 5.03453	Sterimol/L: 14.6497

Surface and Volume Properties
Accessible surface: 502.4	Positive charged surface: 341.586	Negative charged surface: 160.814	Volume: 277.5
Hydrophobic surface: 462.761	Hydrophilic surface: 39.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.