MMsINC Database Search


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MMsINC code: MMs03065888

Type: Ionized
Formula: C₂₀H₂₅N₂+

SMILES:

[NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2/c1-14-6-9-16(10-7-14)20-17(5-3-4-12-21)18-13-15(2)8-11-19(18)22-20/h6-11,13,22H,3-5,12,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5391 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -5.12334	SlogP: 4.01631	Reactive groups: 0

Topological Properties
Globularity: 0.086932	Sterimol/B1: 3.10774	Sterimol/B2: 3.62424	Sterimol/B3: 3.63563
Sterimol/B4: 9.54137	Sterimol/L: 15.8993

Surface and Volume Properties
Accessible surface: 608.832	Positive charged surface: 436.992	Negative charged surface: 167.193	Volume: 322.875
Hydrophobic surface: 505.464	Hydrophilic surface: 103.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03065887
PUBCHEM-ZINC03739606