MMsINC Database Search


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MMsINC code: MMs03241831

Type: Ionized
Formula: C₂₀H₂₅N₂+

SMILES:

[NH+]1(CCCC1)C1CCN(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C20H24N2/c1-2-8-17(9-3-1)16-22-15-12-20(21-13-6-7-14-21)18-10-4-5-11-19(18)22/h1-5,8-11,20H,6-7,12-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1742 kcal/mol

Physical Properties
Molecular Weight: 293.434 g/mol	logS: -3.83024	SlogP: 3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.414954	Sterimol/B1: 2.54526	Sterimol/B2: 3.17683	Sterimol/B3: 5.86374
Sterimol/B4: 9.09592	Sterimol/L: 10.6641

Surface and Volume Properties
Accessible surface: 518.79	Positive charged surface: 383.762	Negative charged surface: 135.028	Volume: 320.75
Hydrophobic surface: 488.944	Hydrophilic surface: 29.846

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:

MMs03241830
PUBCHEM-ZINC05331653