MMsINC Database Search


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MMsINC code: MMs03026561

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH+](CC=1c2c(N(c3c(C=1)cccc3)C)cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4903 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.62102	SlogP: 2.453	Reactive groups: 0

Topological Properties
Globularity: 0.225114	Sterimol/B1: 2.15993	Sterimol/B2: 4.88383	Sterimol/B3: 5.94737
Sterimol/B4: 6.00059	Sterimol/L: 13.2633

Surface and Volume Properties
Accessible surface: 512.911	Positive charged surface: 377.771	Negative charged surface: 135.139	Volume: 291
Hydrophobic surface: 459.874	Hydrophilic surface: 53.037

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

search links for this molecule:

Parent related molecule:

MMs03026560
PUBCHEM-ZINC03628234